PubChemLite - Nsc710103 (C21H20ClN7OS)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)/C(=N/N4C(=NNC4=S)C5=CC=NC=C5)/C2=O

InChI

InChI=1S/C21H20ClN7OS/c22-15-4-5-17-16(12-15)18(20(30)28(17)13-27-10-2-1-3-11-27)26-29-19(24-25-21(29)31)14-6-8-23-9-7-14/h4-9,12H,1-3,10-11,13H2,(H,25,31)/b26-18-

InChIKey

HOOPXKBLUIMULK-ITYLOYPMSA-N

Compound name

(3Z)-5-chloro-1-(piperidin-1-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-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]+	454.12114	208.0
[M+Na]+	476.10308	217.9
[M-H]-	452.10658	214.6
[M+NH4]+	471.14768	214.4
[M+K]+	492.07702	208.3
[M+H-H2O]+	436.11112	196.7
[M+HCOO]-	498.11206	212.9
[M+CH3COO]-	512.12771	214.9
[M+Na-2H]-	474.08853	202.7
[M]+	453.11331	207.8
[M]-	453.11441	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.12114

208.0

[M+Na]+

476.10308

217.9

[M-H]-

452.10658

214.6

[M+NH4]+

471.14768

214.4

[M+K]+

492.07702

208.3

[M+H-H2O]+

436.11112

196.7

[M+HCOO]-

498.11206

212.9

[M+CH3COO]-

512.12771

214.9

[M+Na-2H]-

474.08853

202.7

[M]+

453.11331

207.8

[M]-

453.11441

207.8

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

Nsc710103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe