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]+ 194.03671 139.6
[M+Na]+ 216.01865 151.5
[M-H]- 192.02215 143.4
[M+NH4]+ 211.06325 158.4
[M+K]+ 231.99259 146.6
[M+H-H2O]+ 176.02669 128.8
[M+HCOO]- 238.02763 155.7
[M+CH3COO]- 252.04328 195.6
[M+Na-2H]- 214.00410 144.0
[M]+ 193.02888 137.5
[M]- 193.02998 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.