PubChemLite - 618880-58-3 (C22H22BrN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H22BrN3O4S2/c1-2-30-18(28)11-24-17(27)12-31-22-25-20-19(15-5-3-4-6-16(15)32-20)21(29)26(22)14-9-7-13(23)8-10-14/h7-10H,2-6,11-12H2,1H3,(H,24,27)

InChIKey

VRVGROBVOIJBKQ-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate

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]+	536.03078	196.8
[M+Na]+	558.01272	207.3
[M-H]-	534.01622	204.4
[M+NH4]+	553.05732	208.4
[M+K]+	573.98666	194.1
[M+H-H2O]+	518.02076	196.4
[M+HCOO]-	580.02170	203.6
[M+CH3COO]-	594.03735	206.8
[M+Na-2H]-	555.99817	199.3
[M]+	535.02295	221.6
[M]-	535.02405	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.03078

196.8

[M+Na]+

558.01272

207.3

[M-H]-

534.01622

204.4

[M+NH4]+

553.05732

208.4

[M+K]+

573.98666

194.1

[M+H-H2O]+

518.02076

196.4

[M+HCOO]-

580.02170

203.6

[M+CH3COO]-

594.03735

206.8

[M+Na-2H]-

555.99817

199.3

[M]+

535.02295

221.6

[M]-

535.02405

221.6

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

618880-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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