CID 830838

6-nitro-2-(2-phenylethyl)-1h-benzimidazole

Structural Information

Molecular Formula
C15H13N3O2
SMILES
C1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O2/c19-18(20)12-7-8-13-14(10-12)17-15(16-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,16,17)
InChIKey
BBEFGPVDVHOKRK-UHFFFAOYSA-N
Compound name
6-nitro-2-(2-phenylethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

267.10077 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 158.1
[M+Na]+ 290.08999 166.0
[M-H]- 266.09349 162.4
[M+NH4]+ 285.13459 172.9
[M+K]+ 306.06393 156.3
[M+H-H2O]+ 250.09803 153.8
[M+HCOO]- 312.09897 181.0
[M+CH3COO]- 326.11462 188.9
[M+Na-2H]- 288.07544 166.8
[M]+ 267.10022 157.0
[M]- 267.10132 157.0
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

No patent data available for this compound.