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]+ 268.108046 158.1
[M+Na]+ 290.089988 166.0
[M-H]- 266.093494 162.4
[M+NH4]+ 285.134593 172.9
[M+K]+ 306.063928 156.3
[M+H-H2O]+ 250.098030 153.8
[M+HCOO]- 312.098971 181.0
[M+CH3COO]- 326.114621 188.9
[M+Na-2H]- 288.075436 166.8
[M]+ 267.10022142 157.0
[M]- 267.10131858 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.