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

52
Patents

163.01888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02616 135.0
[M+Na]+ 186.00810 145.8
[M-H]- 162.01160 138.2
[M+NH4]+ 181.05270 154.4
[M+K]+ 201.98204 140.3
[M+H-H2O]+ 146.01614 124.0
[M+HCOO]- 208.01708 151.2
[M+CH3COO]- 222.03273 188.6
[M+Na-2H]- 183.99355 141.0
[M]+ 163.01833 130.5
[M]- 163.01943 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