CID 3016549

2-(4-nitrophenyl)propiononitrile

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC(C#N)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
InChIKey
QCPKTMACPAKCKW-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

176.05858 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 142.1
[M+Na]+ 199.047798 151.0
[M-H]- 175.051304 145.3
[M+NH4]+ 194.092403 159.3
[M+K]+ 215.021738 145.1
[M+H-H2O]+ 159.055840 133.9
[M+HCOO]- 221.056781 162.9
[M+CH3COO]- 235.072431 188.6
[M+Na-2H]- 197.033246 147.8
[M]+ 176.05803142 135.5
[M]- 176.05912858 135.5
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