CID 3749366

2-(1h-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1=CC=C2C(=C1)NC(=N2)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3/c19-14(10-5-7-11(8-6-10)18(20)21)9-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)
InChIKey
JEJGEGYUJTXFRK-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

281.08005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 160.3
[M+Na]+ 304.06927 167.8
[M-H]- 280.07277 164.8
[M+NH4]+ 299.11387 174.2
[M+K]+ 320.04321 158.7
[M+H-H2O]+ 264.07731 156.1
[M+HCOO]- 326.07825 182.5
[M+CH3COO]- 340.09390 190.7
[M+Na-2H]- 302.05472 168.0
[M]+ 281.07950 159.2
[M]- 281.08060 159.2
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