CID 64830

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

Structural Information

Molecular Formula
C10H10ClNO
SMILES
COC1=CC=C(C=C1)CC(C#N)Cl
InChI
InChI=1S/C10H10ClNO/c1-13-10-4-2-8(3-5-10)6-9(11)7-12/h2-5,9H,6H2,1H3
InChIKey
SUUIRDVZKPEGOD-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-methoxyphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.04509 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.052366 140.2
[M+Na]+ 218.034308 151.0
[M-H]- 194.037814 143.6
[M+NH4]+ 213.078913 158.8
[M+K]+ 234.008248 146.5
[M+H-H2O]+ 178.042350 129.0
[M+HCOO]- 240.043291 156.2
[M+CH3COO]- 254.058941 195.4
[M+Na-2H]- 216.019756 145.3
[M]+ 195.04454142 138.4
[M]- 195.04563858 138.4
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

No patent data available for this compound.