CID 74524

1792-40-1

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CC1=NC2=C(N1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
InChIKey
RKRXTVLCZDPERO-UHFFFAOYSA-N
Compound name
2-methyl-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

215
Patents

177.05383 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe