CID 639658

Cinnamyl chloride

Structural Information

Molecular Formula
C9H9Cl
SMILES
C1=CC=C(C=C1)/C=C/CCl
InChI
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChIKey
IWTYTFSSTWXZFU-QPJJXVBHSA-N
Compound name
[(E)-3-chloroprop-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

32252
Patents

152.03928 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.04656 128.8
[M+Na]+ 175.02850 137.4
[M-H]- 151.03200 132.2
[M+NH4]+ 170.07310 150.9
[M+K]+ 191.00244 133.0
[M+H-H2O]+ 135.03654 124.3
[M+HCOO]- 197.03748 149.0
[M+CH3COO]- 211.05313 173.9
[M+Na-2H]- 173.01395 136.7
[M]+ 152.03873 129.9
[M]- 152.03983 129.9
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