CID 12014965

123846-66-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

163.03818 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 134.5
[M+Na]+ 186.027398 143.9
[M-H]- 162.030904 136.3
[M+NH4]+ 181.072003 150.9
[M+K]+ 202.001338 138.4
[M+H-H2O]+ 146.035440 125.4
[M+HCOO]- 208.036381 155.5
[M+CH3COO]- 222.052031 184.9
[M+Na-2H]- 184.012846 142.7
[M]+ 163.03763142 128.1
[M]- 163.03872858 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