CID 15896316

4-methyl-5-nitrobenzimidazole

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CC1=C(C=CC2=C1N=CN2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c1-5-7(11(12)13)3-2-6-8(5)10-4-9-6/h2-4H,1H3,(H,9,10)
InChIKey
OUNJNOIRCNXHMH-UHFFFAOYSA-N
Compound name
4-methyl-5-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

177.05383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 131.8
[M+Na]+ 200.04305 141.9
[M-H]- 176.04655 133.7
[M+NH4]+ 195.08765 151.0
[M+K]+ 216.01699 134.7
[M+H-H2O]+ 160.05109 129.9
[M+HCOO]- 222.05203 155.9
[M+CH3COO]- 236.06768 171.7
[M+Na-2H]- 198.02850 141.9
[M]+ 177.05328 131.0
[M]- 177.05438 131.0
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

patents stripe