CID 135599724

Brn 6028155

Structural Information

Molecular Formula
C29H26N8OS
SMILES
CC1=NC(=C(N1C(=S)N=N/C(=N/NC2=CC=CC=C2)/C3=CC=C(C=C3)N(C)C)O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C29H26N8OS/c1-19-31-26(17-21-18-30-25-12-8-7-11-24(21)25)28(38)37(19)29(39)35-34-27(33-32-22-9-5-4-6-10-22)20-13-15-23(16-14-20)36(2)3/h4-18,32,38H,1-3H3/b21-17+,33-27+,35-34?
InChIKey
ZPBQHMWOONZOMH-NBLPWAHVSA-N
Compound name
N-[(E)-N-anilino-C-[4-(dimethylamino)phenyl]carbonimidoyl]imino-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.195 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.20228 228.0
[M+Na]+ 557.18422 233.7
[M-H]- 533.18772 242.8
[M+NH4]+ 552.22882 234.8
[M+K]+ 573.15816 227.5
[M+H-H2O]+ 517.19226 216.4
[M+HCOO]- 579.19320 249.8
[M+CH3COO]- 593.20885 235.7
[M+Na-2H]- 555.16967 228.3
[M]+ 534.19445 232.4
[M]- 534.19555 232.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.