CID 241679

2-ethyl-6-nitro-1h-benzimidazole

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CCC1=NC2=C(N1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKey
AAJAEEPAUQTYFB-UHFFFAOYSA-N
Compound name
2-ethyl-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

191.06947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 136.7
[M+Na]+ 214.05869 146.4
[M-H]- 190.06219 138.3
[M+NH4]+ 209.10329 155.3
[M+K]+ 230.03263 138.8
[M+H-H2O]+ 174.06673 134.5
[M+HCOO]- 236.06767 160.4
[M+CH3COO]- 250.08332 174.7
[M+Na-2H]- 212.04414 146.2
[M]+ 191.06892 136.2
[M]- 191.07002 136.2
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