CID 71403049

3-chloro-3-(4-methylphenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C10H8ClN
SMILES
CC1=CC=C(C=C1)C(=CC#N)Cl
InChI
InChI=1S/C10H8ClN/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-6H,1H3
InChIKey
BUCXABHGFYELCE-UHFFFAOYSA-N
Compound name
3-chloro-3-(4-methylphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.03453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04181 135.8
[M+Na]+ 200.02375 149.5
[M+NH4]+ 195.06835 141.8
[M+K]+ 215.99769 138.8
[M-H]- 176.02725 131.3
[M+Na-2H]- 198.00920 141.0
[M]+ 177.03398 136.0
[M]- 177.03508 136.0
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.