PubChemLite - 477331-63-8 (C25H22FN3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC=C4F)SC5=C3CCCC5

InChI

InChI=1S/C25H22FN3O3S2/c1-32-16-12-10-15(11-13-16)29-24(31)22-17-6-2-5-9-20(17)34-23(22)28-25(29)33-14-21(30)27-19-8-4-3-7-18(19)26/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H,27,30)

InChIKey

JOLRUSDJLBBYLW-UHFFFAOYSA-N

Compound name

N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]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]+	496.11595	211.3
[M+Na]+	518.09789	220.5
[M-H]-	494.10139	218.5
[M+NH4]+	513.14249	220.1
[M+K]+	534.07183	212.3
[M+H-H2O]+	478.10593	201.9
[M+HCOO]-	540.10687	219.5
[M+CH3COO]-	554.12252	218.9
[M+Na-2H]-	516.08334	211.4
[M]+	495.10812	216.2
[M]-	495.10922	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.11595

211.3

[M+Na]+

518.09789

220.5

[M-H]-

494.10139

218.5

[M+NH4]+

513.14249

220.1

[M+K]+

534.07183

212.3

[M+H-H2O]+

478.10593

201.9

[M+HCOO]-

540.10687

219.5

[M+CH3COO]-

554.12252

218.9

[M+Na-2H]-

516.08334

211.4

[M]+

495.10812

216.2

[M]-

495.10922

216.2

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

477331-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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