CID 9588538

Brn 6020553

Structural Information

Molecular Formula
C27H25N7OS
SMILES
CC1=N/C(=C/C2=CC=CC=C2)/C(=O)N1C(=S)N=N/C(=N/NC3=CC=CC=C3)/C4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C27H25N7OS/c1-19-28-24(18-20-10-6-4-7-11-20)26(35)34(19)27(36)32-31-25(30-29-22-12-8-5-9-13-22)21-14-16-23(17-15-21)33(2)3/h4-18,29H,1-3H3/b24-18+,30-25+,32-31?
InChIKey
PGUNFFUCIOFCHU-YDDXXHFXSA-N
Compound name
(4E)-N-[(E)-N-anilino-C-[4-(dimethylamino)phenyl]carbonimidoyl]imino-4-benzylidene-2-methyl-5-oxoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.18414 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.19142 222.8
[M+Na]+ 518.17336 227.1
[M-H]- 494.17686 237.8
[M+NH4]+ 513.21796 229.8
[M+K]+ 534.14730 221.1
[M+H-H2O]+ 478.18140 209.7
[M+HCOO]- 540.18234 245.9
[M+CH3COO]- 554.19799 257.2
[M+Na-2H]- 516.15881 222.8
[M]+ 495.18359 225.0
[M]- 495.18469 225.0
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.