CID 241679

2-ethyl-6-nitro-1h-1,3-benzodiazole

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

45
Patents

191.06947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 136.7
[M+Na]+ 214.058688 146.4
[M-H]- 190.062194 138.3
[M+NH4]+ 209.103293 155.3
[M+K]+ 230.032628 138.8
[M+H-H2O]+ 174.066730 134.5
[M+HCOO]- 236.067671 160.4
[M+CH3COO]- 250.083321 174.7
[M+Na-2H]- 212.044136 146.2
[M]+ 191.06892142 136.2
[M]- 191.07001858 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