CID 12125

3-nitrophenylacetonitrile

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC#N
InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
InChIKey
WAVKEPUFQMUGBP-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1329
Patents

162.04292 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 137.1
[M+Na]+ 185.03214 146.6
[M-H]- 161.03564 140.4
[M+NH4]+ 180.07674 154.9
[M+K]+ 201.00608 140.6
[M+H-H2O]+ 145.04018 129.0
[M+HCOO]- 207.04112 159.1
[M+CH3COO]- 221.05677 185.3
[M+Na-2H]- 183.01759 144.5
[M]+ 162.04237 130.9
[M]- 162.04347 130.9
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