CID 9588533

Brn 6013938

Structural Information

Molecular Formula
C26H22N6OS
SMILES
CC1=CC=CC=C1N/N=C(\C2=CC=CC=C2)/N=NC(=S)N3C(=N/C(=C/C4=CC=CC=C4)/C3=O)C
InChI
InChI=1S/C26H22N6OS/c1-18-11-9-10-16-22(18)28-29-24(21-14-7-4-8-15-21)30-31-26(34)32-19(2)27-23(25(32)33)17-20-12-5-3-6-13-20/h3-17,28H,1-2H3/b23-17+,29-24+,31-30?
InChIKey
BTASKSOFGGRBAK-HRAVJLGZSA-N
Compound name
(4E)-4-benzylidene-2-methyl-N-[(E)-N-(2-methylanilino)-C-phenylcarbonimidoyl]imino-5-oxoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1576 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16488 215.6
[M+Na]+ 489.14682 221.4
[M-H]- 465.15032 229.6
[M+NH4]+ 484.19142 223.7
[M+K]+ 505.12076 214.0
[M+H-H2O]+ 449.15486 203.2
[M+HCOO]- 511.15580 237.8
[M+CH3COO]- 525.17145 224.0
[M+Na-2H]- 487.13227 215.6
[M]+ 466.15705 216.9
[M]- 466.15815 216.9
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.