PubChemLite - 618879-63-3 (C22H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)OC)SC4=C2CCCC4

InChI

InChI=1S/C22H23N3O4S2/c1-3-25-20(27)18-15-6-4-5-7-16(15)31-19(18)24-22(25)30-12-17(26)23-14-10-8-13(9-11-14)21(28)29-2/h8-11H,3-7,12H2,1-2H3,(H,23,26)

InChIKey

ASKPVJCNRGLOJW-UHFFFAOYSA-N

Compound name

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

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]+	458.12028	203.6
[M+Na]+	480.10222	211.3
[M-H]-	456.10572	208.8
[M+NH4]+	475.14682	214.0
[M+K]+	496.07616	205.1
[M+H-H2O]+	440.11026	196.2
[M+HCOO]-	502.11120	211.5
[M+CH3COO]-	516.12685	211.5
[M+Na-2H]-	478.08767	203.3
[M]+	457.11245	210.5
[M]-	457.11355	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12028

203.6

[M+Na]+

480.10222

211.3

[M-H]-

456.10572

208.8

[M+NH4]+

475.14682

214.0

[M+K]+

496.07616

205.1

[M+H-H2O]+

440.11026

196.2

[M+HCOO]-

502.11120

211.5

[M+CH3COO]-

516.12685

211.5

[M+Na-2H]-

478.08767

203.3

[M]+

457.11245

210.5

[M]-

457.11355

210.5

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

618879-63-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe