CID 14908064

129165-82-8

Structural Information

Molecular Formula
C29H20N6O3
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)NC(=O)NC4=NC5=C(N4)C=C(C=C5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C29H20N6O3/c36-25(17-7-3-1-4-8-17)19-11-13-21-23(15-19)32-27(30-21)34-29(38)35-28-31-22-14-12-20(16-24(22)33-28)26(37)18-9-5-2-6-10-18/h1-16H,(H4,30,31,32,33,34,35,38)
InChIKey
NCJRIAUJDRRABM-UHFFFAOYSA-N
Compound name
1,3-bis(6-benzoyl-1H-benzimidazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1597 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.16698 209.3
[M+Na]+ 523.14892 215.2
[M-H]- 499.15242 218.3
[M+NH4]+ 518.19352 212.8
[M+K]+ 539.12286 207.2
[M+H-H2O]+ 483.15696 197.9
[M+HCOO]- 545.15790 226.3
[M+CH3COO]- 559.17355 215.9
[M+Na-2H]- 521.13437 212.2
[M]+ 500.15915 209.3
[M]- 500.16025 209.3
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.