CID 9588532

Brn 6011177

Structural Information

Molecular Formula
C25H20N6OS
SMILES
CC1=N/C(=C/C2=CC=CC=C2)/C(=O)N1C(=S)N=N/C(=N/NC3=CC=CC=C3)/C4=CC=CC=C4
InChI
InChI=1S/C25H20N6OS/c1-18-26-22(17-19-11-5-2-6-12-19)24(32)31(18)25(33)30-29-23(20-13-7-3-8-14-20)28-27-21-15-9-4-10-16-21/h2-17,27H,1H3/b22-17+,28-23+,30-29?
InChIKey
QZVZIIRUTOEUSG-SJYQRVISSA-N
Compound name
(4E)-N-[(E)-N-anilino-C-phenylcarbonimidoyl]imino-4-benzylidene-2-methyl-5-oxoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.14194 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14922 210.3
[M+Na]+ 475.13116 215.8
[M-H]- 451.13466 224.2
[M+NH4]+ 470.17576 218.7
[M+K]+ 491.10510 208.5
[M+H-H2O]+ 435.13920 197.9
[M+HCOO]- 497.14014 232.9
[M+CH3COO]- 511.15579 218.9
[M+Na-2H]- 473.11661 211.6
[M]+ 452.14139 210.9
[M]- 452.14249 210.9
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.