CID 392278

1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium

Structural Information

Molecular Formula
C15H14N3O2
SMILES
CN1C2=CC=CC=C2[N+](=C1C3=CC(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C15H14N3O2/c1-16-13-8-3-4-9-14(13)17(2)15(16)11-6-5-7-12(10-11)18(19)20/h3-10H,1-2H3/q+1
InChIKey
LXRHJTZXRKMLDO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1086 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11588 163.0
[M+Na]+ 291.09782 172.5
[M-H]- 267.10132 169.5
[M+NH4]+ 286.14242 178.4
[M+K]+ 307.07176 158.4
[M+H-H2O]+ 251.10586 161.4
[M+HCOO]- 313.10680 186.4
[M+CH3COO]- 327.12245 187.8
[M+Na-2H]- 289.08327 172.6
[M]+ 268.10805 163.0
[M]- 268.10915 163.0
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.