PubChemLite - N-{4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-5-yl)acetamide (C20H13F5N4O3S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=CS2)CC(=O)NC3=NC(=CS3)C4=C(C(=C(C=C4)F)C(F)(F)F)F)C(=O)N(C1=O)C

InChI

InChI=1S/C20H13F5N4O3S2/c1-28-16(31)13-8(6-33-17(13)29(2)19(28)32)5-12(30)27-18-26-11(7-34-18)9-3-4-10(21)14(15(9)22)20(23,24)25/h3-4,6-7H,5H2,1-2H3,(H,26,27,30)

InChIKey

XOPMVFNBFICPDB-UHFFFAOYSA-N

Compound name

N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.04218	212.3
[M+Na]+	539.02412	227.1
[M-H]-	515.02762	215.8
[M+NH4]+	534.06872	221.1
[M+K]+	554.99806	218.2
[M+H-H2O]+	499.03216	202.1
[M+HCOO]-	561.03310	219.1
[M+CH3COO]-	575.04875	241.1
[M+Na-2H]-	537.00957	207.1
[M]+	516.03435	217.2
[M]-	516.03545	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.04218

212.3

[M+Na]+

539.02412

227.1

[M-H]-

515.02762

215.8

[M+NH4]+

534.06872

221.1

[M+K]+

554.99806

218.2

[M+H-H2O]+

499.03216

202.1

[M+HCOO]-

561.03310

219.1

[M+CH3COO]-

575.04875

241.1

[M+Na-2H]-

537.00957

207.1

[M]+

516.03435

217.2

[M]-

516.03545

217.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-{4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-5-yl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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