CID 2768815

21472-08-2

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CC1=CC2=C(C(=C1C)[N+](=O)[O-])N=CN2
InChI
InChI=1S/C9H9N3O2/c1-5-3-7-8(11-4-10-7)9(6(5)2)12(13)14/h3-4H,1-2H3,(H,10,11)
InChIKey
YOCFPELJWAVPDL-UHFFFAOYSA-N
Compound name
5,6-dimethyl-4-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

191.06947 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 136.7
[M+Na]+ 214.058688 147.3
[M-H]- 190.062194 138.7
[M+NH4]+ 209.103293 155.7
[M+K]+ 230.032628 139.7
[M+H-H2O]+ 174.066730 134.8
[M+HCOO]- 236.067671 160.4
[M+CH3COO]- 250.083321 175.8
[M+Na-2H]- 212.044136 145.6
[M]+ 191.06892142 136.6
[M]- 191.07001858 136.6
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