CID 3091439

2-nitromethyl-1h-benzoimidazole

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C2C(=C1)NC(=N2)C[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c12-11(13)5-8-9-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H,9,10)
InChIKey
OKRTYRDMIKNFFI-UHFFFAOYSA-N
Compound name
2-(nitromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

177.05383 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 131.7
[M+Na]+ 200.04305 140.9
[M-H]- 176.04655 133.2
[M+NH4]+ 195.08765 150.6
[M+K]+ 216.01699 133.7
[M+H-H2O]+ 160.05109 129.4
[M+HCOO]- 222.05203 155.8
[M+CH3COO]- 236.06768 170.6
[M+Na-2H]- 198.02850 142.5
[M]+ 177.05328 130.5
[M]- 177.05438 130.5
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