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

48
Patents

177.05383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 131.8
[M+Na]+ 200.043048 141.9
[M-H]- 176.046554 133.7
[M+NH4]+ 195.087653 151.0
[M+K]+ 216.016988 134.7
[M+H-H2O]+ 160.051090 129.9
[M+HCOO]- 222.052031 155.9
[M+CH3COO]- 236.067681 171.7
[M+Na-2H]- 198.028496 141.9
[M]+ 177.05328142 131.0
[M]- 177.05437858 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