PubChemLite - 306309-33-1 (C28H21F3N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CC=C(O4)C5=CC(=CC=C5)C(F)(F)F)/S2)C

InChI

InChI=1S/C28H21F3N2O4S/c1-3-36-26(35)23-16(2)32-27-33(24(23)17-8-5-4-6-9-17)25(34)22(38-27)15-20-12-13-21(37-20)18-10-7-11-19(14-18)28(29,30)31/h4-15,24H,3H2,1-2H3/b22-15+

InChIKey

KXISGKKKSXRMGT-PXLXIMEGSA-N

Compound name

ethyl (2E)-7-methyl-3-oxo-5-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	539.12471	229.6
[M+Na]+	561.10665	241.8
[M-H]-	537.11015	240.1
[M+NH4]+	556.15125	236.5
[M+K]+	577.08059	235.1
[M+H-H2O]+	521.11469	218.8
[M+HCOO]-	583.11563	241.9
[M+CH3COO]-	597.13128	238.2
[M+Na-2H]-	559.09210	224.7
[M]+	538.11688	236.3
[M]-	538.11798	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.12471

229.6

[M+Na]+

561.10665

241.8

[M-H]-

537.11015

240.1

[M+NH4]+

556.15125

236.5

[M+K]+

577.08059

235.1

[M+H-H2O]+

521.11469

218.8

[M+HCOO]-

583.11563

241.9

[M+CH3COO]-

597.13128

238.2

[M+Na-2H]-

559.09210

224.7

[M]+

538.11688

236.3

[M]-

538.11798

236.3

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

306309-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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