CID 64831

2-chloro-3-(4-nitrophenyl)propanenitrile

Structural Information

Molecular Formula
C9H7ClN2O2
SMILES
C1=CC(=CC=C1CC(C#N)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2
InChIKey
MZPNWHGZPIHRNC-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-nitrophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

210.0196 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02688 148.7
[M+Na]+ 233.00882 158.2
[M-H]- 209.01232 151.6
[M+NH4]+ 228.05342 165.4
[M+K]+ 248.98276 150.5
[M+H-H2O]+ 193.01686 141.5
[M+HCOO]- 255.01780 165.4
[M+CH3COO]- 269.03345 192.1
[M+Na-2H]- 230.99427 153.9
[M]+ 210.01905 144.1
[M]- 210.02015 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe