PubChemLite - Chembl399412 (C19H18N4O4S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C(N=C1SCC(=O)NNC(=O)C3=CC(=CC=C3)O)SC4=C2CCC4

InChI

InChI=1S/C19H18N4O4S2/c1-23-18(27)15-12-6-3-7-13(12)29-17(15)20-19(23)28-9-14(25)21-22-16(26)10-4-2-5-11(24)8-10/h2,4-5,8,24H,3,6-7,9H2,1H3,(H,21,25)(H,22,26)

InChIKey

BQUZGPYAGDEAAF-UHFFFAOYSA-N

Compound name

3-hydroxy-N'-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]benzohydrazide

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]+	431.08421	195.0
[M+Na]+	453.06615	204.0
[M-H]-	429.06965	200.6
[M+NH4]+	448.11075	207.9
[M+K]+	469.04009	198.2
[M+H-H2O]+	413.07419	189.8
[M+HCOO]-	475.07513	206.0
[M+CH3COO]-	489.09078	204.1
[M+Na-2H]-	451.05160	195.3
[M]+	430.07638	201.4
[M]-	430.07748	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.08421

195.0

[M+Na]+

453.06615

204.0

[M-H]-

429.06965

200.6

[M+NH4]+

448.11075

207.9

[M+K]+

469.04009

198.2

[M+H-H2O]+

413.07419

189.8

[M+HCOO]-

475.07513

206.0

[M+CH3COO]-

489.09078

204.1

[M+Na-2H]-

451.05160

195.3

[M]+

430.07638

201.4

[M]-

430.07748

201.4

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

Chembl399412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe