CID 145807

5709-68-2

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CN1C2=CC=CC=C2N=C1[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c1-10-7-5-3-2-4-6(7)9-8(10)11(12)13/h2-5H,1H3
InChIKey
YGVJTZIZVPQREL-UHFFFAOYSA-N
Compound name
1-methyl-2-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

177.05383 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 131.9
[M+Na]+ 200.04305 142.5
[M-H]- 176.04655 135.1
[M+NH4]+ 195.08765 151.8
[M+K]+ 216.01699 136.1
[M+H-H2O]+ 160.05109 129.7
[M+HCOO]- 222.05203 157.4
[M+CH3COO]- 236.06768 174.5
[M+Na-2H]- 198.02850 142.4
[M]+ 177.05328 132.9
[M]- 177.05438 132.9
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

patents stripe