CID 4252147

90349-16-9

Structural Information

Molecular Formula

C₉H₉N₃O₂

SMILES

CCN1C=NC2=C1C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H9N3O2/c1-2-11-6-10-8-4-3-7(12(13)14)5-9(8)11/h3-6H,2H2,1H3

InChIKey

SPYBNKTYLRKYAD-UHFFFAOYSA-N

Compound name

1-ethyl-6-nitrobenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.06947 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	192.07675	136.8
[M+Na]+	214.05869	146.9
[M-H]-	190.06219	139.8
[M+NH4]+	209.10329	156.2
[M+K]+	230.03263	140.3
[M+H-H2O]+	174.06673	134.4
[M+HCOO]-	236.06767	162.0
[M+CH3COO]-	250.08332	177.5
[M+Na-2H]-	212.04414	146.8
[M]+	191.06892	138.1
[M]-	191.07002	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe