CID 63195367

3-(3-chloro-4-methylphenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C10H8ClNO
SMILES
CC1=C(C=C(C=C1)C(=O)CC#N)Cl
InChI
InChI=1S/C10H8ClNO/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6H,4H2,1H3
InChIKey
JMRZQWPHDJRLSX-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-methylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.02943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.036706 139.6
[M+Na]+ 216.018648 151.5
[M-H]- 192.022154 143.4
[M+NH4]+ 211.063253 158.4
[M+K]+ 231.992588 146.6
[M+H-H2O]+ 176.026690 128.8
[M+HCOO]- 238.027631 155.7
[M+CH3COO]- 252.043281 195.6
[M+Na-2H]- 214.004096 144.0
[M]+ 193.02888142 137.5
[M]- 193.02997858 137.5
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.