CID 9689

Benhepazone

Structural Information

Molecular Formula
C15H12N2O
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=CC3=NC2=O
InChI
InChI=1S/C15H12N2O/c18-15-16-13-9-5-2-6-10-14(13)17(15)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
PUDJZXFLQHLFGS-UHFFFAOYSA-N
Compound name
1-benzylcyclohepta[d]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

236.09496 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10224 151.5
[M+Na]+ 259.08418 161.0
[M-H]- 235.08768 158.5
[M+NH4]+ 254.12878 168.4
[M+K]+ 275.05812 159.8
[M+H-H2O]+ 219.09222 143.8
[M+HCOO]- 281.09316 174.6
[M+CH3COO]- 295.10881 164.4
[M+Na-2H]- 257.06963 158.2
[M]+ 236.09441 151.3
[M]- 236.09551 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe