PubChemLite - 109911-97-9 (C29H26N6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NCCC2=NC(=C(N2C(=S)N/N=C/C3=CC=CC=C3)O)/C=C/4\C=NC5=CC=CC=C54

InChI

InChI=1S/C29H26N6OS/c1-20-9-5-7-13-24(20)30-16-15-27-33-26(17-22-19-31-25-14-8-6-12-23(22)25)28(36)35(27)29(37)34-32-18-21-10-3-2-4-11-21/h2-14,17-19,30,36H,15-16H2,1H3,(H,34,37)/b22-17+,32-18+

InChIKey

NONQQIMFWYBZKI-JDRRVGJHSA-N

Compound name

N-[(E)-benzylideneamino]-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-[2-(2-methylanilino)ethyl]imidazole-1-carbothioamide

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]+	507.19615	220.7
[M+Na]+	529.17809	227.5
[M-H]-	505.18159	231.5
[M+NH4]+	524.22269	227.6
[M+K]+	545.15203	218.1
[M+H-H2O]+	489.18613	210.2
[M+HCOO]-	551.18707	238.3
[M+CH3COO]-	565.20272	227.9
[M+Na-2H]-	527.16354	219.6
[M]+	506.18832	223.0
[M]-	506.18942	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19615

220.7

[M+Na]+

529.17809

227.5

[M-H]-

505.18159

231.5

[M+NH4]+

524.22269

227.6

[M+K]+

545.15203

218.1

[M+H-H2O]+

489.18613

210.2

[M+HCOO]-

551.18707

238.3

[M+CH3COO]-

565.20272

227.9

[M+Na-2H]-

527.16354

219.6

[M]+

506.18832

223.0

[M]-

506.18942

223.0

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

109911-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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