CID 5371673

28446-72-2

Structural Information

Molecular Formula
C9H6ClN
SMILES
C1=CC(=CC=C1/C=C/C#N)Cl
InChI
InChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+
InChIKey
PPCNBCKABHGVMX-OWOJBTEDSA-N
Compound name
(E)-3-(4-chlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

124
Patents

163.01888 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02616 133.4
[M+Na]+ 186.00810 145.3
[M-H]- 162.01160 136.9
[M+NH4]+ 181.05270 153.2
[M+K]+ 201.98204 139.5
[M+H-H2O]+ 146.01614 122.6
[M+HCOO]- 208.01708 150.5
[M+CH3COO]- 222.03273 188.8
[M+Na-2H]- 183.99355 140.0
[M]+ 163.01833 129.8
[M]- 163.01943 129.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe