PubChemLite - Chembl103304 (C21H22N2O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)OC)CC4=CC(=CC=C4)OC

InChI

InChI=1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m0/s1

InChIKey

KHIVJUGWFVBXIC-ZDUSSCGKSA-N

Compound name

(3S)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

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]+	383.14238	193.0
[M+Na]+	405.12432	201.7
[M-H]-	381.12782	199.6
[M+NH4]+	400.16892	205.7
[M+K]+	421.09826	199.8
[M+H-H2O]+	365.13236	185.9
[M+HCOO]-	427.13330	205.3
[M+CH3COO]-	441.14895	202.4
[M+Na-2H]-	403.10977	192.1
[M]+	382.13455	195.6
[M]-	382.13565	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14238

193.0

[M+Na]+

405.12432

201.7

[M-H]-

381.12782

199.6

[M+NH4]+

400.16892

205.7

[M+K]+

421.09826

199.8

[M+H-H2O]+

365.13236

185.9

[M+HCOO]-

427.13330

205.3

[M+CH3COO]-

441.14895

202.4

[M+Na-2H]-

403.10977

192.1

[M]+

382.13455

195.6

[M]-

382.13565

195.6

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

Chembl103304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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