CID 278828

10173-72-5

Structural Information

Molecular Formula
C14H11N3O2
SMILES
CC1=CC2=C(C=C1)N=C(N2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O2/c1-9-6-7-11-12(8-9)16-14(15-11)10-4-2-3-5-13(10)17(18)19/h2-8H,1H3,(H,15,16)
InChIKey
YMVCCALFHZAHDO-UHFFFAOYSA-N
Compound name
6-methyl-2-(2-nitrophenyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 153.7
[M+Na]+ 276.07435 163.0
[M-H]- 252.07785 158.6
[M+NH4]+ 271.11895 169.4
[M+K]+ 292.04829 153.5
[M+H-H2O]+ 236.08239 150.0
[M+HCOO]- 298.08333 176.9
[M+CH3COO]- 312.09898 187.0
[M+Na-2H]- 274.05980 162.2
[M]+ 253.08458 152.7
[M]- 253.08568 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.