CID 64801

3-phenylpropanoyl chloride

Structural Information

Molecular Formula
C9H9ClO
SMILES
C1=CC=C(C=C1)CCC(=O)Cl
InChI
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
MFEILWXBDBCWKF-UHFFFAOYSA-N
Compound name
3-phenylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

5907
Patents

168.0342 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 131.9
[M+Na]+ 191.02342 140.2
[M-H]- 167.02692 135.4
[M+NH4]+ 186.06802 153.2
[M+K]+ 206.99736 136.6
[M+H-H2O]+ 151.03146 127.3
[M+HCOO]- 213.03240 151.4
[M+CH3COO]- 227.04805 177.2
[M+Na-2H]- 189.00887 138.6
[M]+ 168.03365 133.9
[M]- 168.03475 133.9
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