CID 2777511

78583-84-3

Structural Information

Molecular Formula
C9H6ClN
SMILES
C1=CC=C(C=C1)C(=CC#N)Cl
InChI
InChI=1S/C9H6ClN/c10-9(6-7-11)8-4-2-1-3-5-8/h1-6H
InChIKey
GVKYEBRJHLHHOE-UHFFFAOYSA-N
Compound name
3-chloro-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

163.01888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.026156 135.0
[M+Na]+ 186.008098 145.8
[M-H]- 162.011604 138.2
[M+NH4]+ 181.052703 154.4
[M+K]+ 201.982038 140.3
[M+H-H2O]+ 146.016140 124.0
[M+HCOO]- 208.017081 151.2
[M+CH3COO]- 222.032731 188.6
[M+Na-2H]- 183.993546 141.0
[M]+ 163.01833142 130.5
[M]- 163.01942858 130.5
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

patents stripe