PubChemLite - Chembl228897 (C21H21ClN6O3S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2O)N=NC(=S)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H21ClN6O3S/c22-14-4-6-15(7-5-14)23-21(32)25-24-19-17-12-16(28(30)31)8-9-18(17)27(20(19)29)13-26-10-2-1-3-11-26/h4-9,12,29H,1-3,10-11,13H2,(H,23,32)

InChIKey

AWBKQNQUBRZPGA-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[2-hydroxy-5-nitro-1-(piperidin-1-ylmethyl)indol-3-yl]iminothiourea

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]+	473.11571	205.6
[M+Na]+	495.09765	209.6
[M-H]-	471.10115	214.2
[M+NH4]+	490.14225	213.3
[M+K]+	511.07159	199.0
[M+H-H2O]+	455.10569	200.1
[M+HCOO]-	517.10663	219.0
[M+CH3COO]-	531.12228	233.2
[M+Na-2H]-	493.08310	209.4
[M]+	472.10788	205.8
[M]-	472.10898	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.11571

205.6

[M+Na]+

495.09765

209.6

[M-H]-

471.10115

214.2

[M+NH4]+

490.14225

213.3

[M+K]+

511.07159

199.0

[M+H-H2O]+

455.10569

200.1

[M+HCOO]-

517.10663

219.0

[M+CH3COO]-

531.12228

233.2

[M+Na-2H]-

493.08310

209.4

[M]+

472.10788

205.8

[M]-

472.10898

205.8

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

Chembl228897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe