PubChemLite - 609794-95-8 (C30H26N2O3S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)SC)/SC2=N1)C4=CC=C(C=C4)SC)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C30H26N2O3S3/c1-19-26(29(34)35-18-21-7-5-4-6-8-21)27(22-11-15-24(37-3)16-12-22)32-28(33)25(38-30(32)31-19)17-20-9-13-23(36-2)14-10-20/h4-17,27H,18H2,1-3H3/b25-17+

InChIKey

XNQIGCXJNUIWOU-KOEQRZSOSA-N

Compound name

benzyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-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]+	559.11781	230.7
[M+Na]+	581.09975	240.8
[M-H]-	557.10325	240.7
[M+NH4]+	576.14435	236.6
[M+K]+	597.07369	230.1
[M+H-H2O]+	541.10779	222.4
[M+HCOO]-	603.10873	235.4
[M+CH3COO]-	617.12438	237.3
[M+Na-2H]-	579.08520	227.5
[M]+	558.10998	237.2
[M]-	558.11108	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.11781

230.7

[M+Na]+

581.09975

240.8

[M-H]-

557.10325

240.7

[M+NH4]+

576.14435

236.6

[M+K]+

597.07369

230.1

[M+H-H2O]+

541.10779

222.4

[M+HCOO]-

603.10873

235.4

[M+CH3COO]-

617.12438

237.3

[M+Na-2H]-

579.08520

227.5

[M]+

558.10998

237.2

[M]-

558.11108

237.2

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

609794-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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