CID 11159496

2-(3-nitropyridin-2-yl)acetonitrile

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC(=C(N=C1)CC#N)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2/c8-4-3-6-7(10(11)12)2-1-5-9-6/h1-2,5H,3H2
InChIKey
ADKRHEANEZONBA-UHFFFAOYSA-N
Compound name
2-(3-nitropyridin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

163.03818 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.04546 134.5
[M+Na]+ 186.02740 143.9
[M-H]- 162.03090 136.3
[M+NH4]+ 181.07200 150.9
[M+K]+ 202.00134 138.4
[M+H-H2O]+ 146.03544 125.4
[M+HCOO]- 208.03638 155.5
[M+CH3COO]- 222.05203 184.9
[M+Na-2H]- 184.01285 142.7
[M]+ 163.03763 128.1
[M]- 163.03873 128.1
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