CID 384457

Nsc674259

Structural Information

Molecular Formula
C17H13N3O4
SMILES
CC(=O)C1=NC2=CC=CC=C2N1CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O4/c1-11(21)17-18-14-4-2-3-5-15(14)19(17)10-16(22)12-6-8-13(9-7-12)20(23)24/h2-9H,10H2,1H3
InChIKey
CZGLDORDWWTIHM-UHFFFAOYSA-N
Compound name
2-(2-acetylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

323.0906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 172.1
[M+Na]+ 346.07982 179.7
[M-H]- 322.08332 178.1
[M+NH4]+ 341.12442 184.9
[M+K]+ 362.05376 171.7
[M+H-H2O]+ 306.08786 167.5
[M+HCOO]- 368.08880 194.3
[M+CH3COO]- 382.10445 202.4
[M+Na-2H]- 344.06527 177.5
[M]+ 323.09005 173.8
[M]- 323.09115 173.8
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