PubChemLite - 573938-02-0 (C21H20ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC(=O)CSC1=NC2=C(C3=C(S2)CCC3)C(=O)N1C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H20ClN3O4S2/c1-2-29-17(27)10-23-16(26)11-30-21-24-19-18(14-4-3-5-15(14)31-19)20(28)25(21)13-8-6-12(22)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,23,26)

InChIKey

KJKFOLBGRYMBBP-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-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]+	478.06566	209.0
[M+Na]+	500.04760	219.1
[M-H]-	476.05110	215.9
[M+NH4]+	495.09220	221.9
[M+K]+	516.02154	212.7
[M+H-H2O]+	460.05564	204.1
[M+HCOO]-	522.05658	215.4
[M+CH3COO]-	536.07223	218.0
[M+Na-2H]-	498.03305	206.7
[M]+	477.05783	220.4
[M]-	477.05893	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.06566

209.0

[M+Na]+

500.04760

219.1

[M-H]-

476.05110

215.9

[M+NH4]+

495.09220

221.9

[M+K]+

516.02154

212.7

[M+H-H2O]+

460.05564

204.1

[M+HCOO]-

522.05658

215.4

[M+CH3COO]-

536.07223

218.0

[M+Na-2H]-

498.03305

206.7

[M]+

477.05783

220.4

[M]-

477.05893

220.4

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

573938-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe