CID 3001002

Nsc 62766

Structural Information

Molecular Formula
C26H25N7OS
SMILES
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)C5=NCCN5
InChI
InChI=1S/C26H25N7OS/c34-25(31-20-8-4-17(5-9-20)23-27-12-13-28-23)19-2-1-3-22(16-19)33-26(35)32-21-10-6-18(7-11-21)24-29-14-15-30-24/h1-11,16H,12-15H2,(H,27,28)(H,29,30)(H,31,34)(H2,32,33,35)
InChIKey
PSPVLBNADUTMKF-UHFFFAOYSA-N
Compound name
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamothioylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.18414 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19142 203.6
[M+Na]+ 506.17336 206.7
[M-H]- 482.17686 212.5
[M+NH4]+ 501.21796 206.9
[M+K]+ 522.14730 197.8
[M+H-H2O]+ 466.18140 193.1
[M+HCOO]- 528.18234 216.1
[M+CH3COO]- 542.19799 209.2
[M+Na-2H]- 504.15881 202.4
[M]+ 483.18359 197.9
[M]- 483.18469 197.9
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.