PubChemLite - 109901-88-4 (C30H28N8OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N/N=C(\C2=CC=C(C=C2)N(C)C)/N=NC(=S)N3C(=NC(=C3O)/C=C/4\C=NC5=CC=CC=C54)C

InChI

InChI=1S/C30H28N8OS/c1-19-9-5-7-11-25(19)33-34-28(21-13-15-23(16-14-21)37(3)4)35-36-30(40)38-20(2)32-27(29(38)39)17-22-18-31-26-12-8-6-10-24(22)26/h5-18,33,39H,1-4H3/b22-17+,34-28+,36-35?

InChIKey

SRTVPTDBCBDYBE-UYQMFETDSA-N

Compound name

N-[(E)-C-[4-(dimethylamino)phenyl]-N-(2-methylanilino)carbonimidoyl]imino-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazole-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]+	549.21798	233.8
[M+Na]+	571.19992	239.8
[M-H]-	547.20342	248.8
[M+NH4]+	566.24452	240.3
[M+K]+	587.17386	233.4
[M+H-H2O]+	531.20796	222.3
[M+HCOO]-	593.20890	255.2
[M+CH3COO]-	607.22455	241.3
[M+Na-2H]-	569.18537	232.8
[M]+	548.21015	238.9
[M]-	548.21125	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.21798

233.8

[M+Na]+

571.19992

239.8

[M-H]-

547.20342

248.8

[M+NH4]+

566.24452

240.3

[M+K]+

587.17386

233.4

[M+H-H2O]+

531.20796

222.3

[M+HCOO]-

593.20890

255.2

[M+CH3COO]-

607.22455

241.3

[M+Na-2H]-

569.18537

232.8

[M]+

548.21015

238.9

[M]-

548.21125

238.9

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

109901-88-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe