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

9
Patents

210.0196 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.026876 148.7
[M+Na]+ 233.008818 158.2
[M-H]- 209.012324 151.6
[M+NH4]+ 228.053423 165.4
[M+K]+ 248.982758 150.5
[M+H-H2O]+ 193.016860 141.5
[M+HCOO]- 255.017801 165.4
[M+CH3COO]- 269.033451 192.1
[M+Na-2H]- 230.994266 153.9
[M]+ 210.01905142 144.1
[M]- 210.02014858 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