PubChemLite - Chembl376174 (C22H24N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=S)N=NC2=C(N(C3=C2C=C(C=C3)[N+](=O)[O-])CN4CCCCC4)O

InChI

InChI=1S/C22H24N6O3S/c1-15-5-7-16(8-6-15)23-22(32)25-24-20-18-13-17(28(30)31)9-10-19(18)27(21(20)29)14-26-11-3-2-4-12-26/h5-10,13,29H,2-4,11-12,14H2,1H3,(H,23,32)

InChIKey

SAASCHXLLLFZGB-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-5-nitro-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-(4-methylphenyl)thiourea

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]+	453.17034	201.3
[M+Na]+	475.15228	204.6
[M-H]-	451.15578	210.1
[M+NH4]+	470.19688	209.0
[M+K]+	491.12622	194.6
[M+H-H2O]+	435.16032	194.9
[M+HCOO]-	497.16126	218.9
[M+CH3COO]-	511.17691	232.7
[M+Na-2H]-	473.13773	205.4
[M]+	452.16251	199.4
[M]-	452.16361	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.17034

201.3

[M+Na]+

475.15228

204.6

[M-H]-

451.15578

210.1

[M+NH4]+

470.19688

209.0

[M+K]+

491.12622

194.6

[M+H-H2O]+

435.16032

194.9

[M+HCOO]-

497.16126

218.9

[M+CH3COO]-

511.17691

232.7

[M+Na-2H]-

473.13773

205.4

[M]+

452.16251

199.4

[M]-

452.16361

199.4

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

Chembl376174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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