CID 23439839

1-(3-chloromethyl-phenyl)-ethanone

Structural Information

Molecular Formula
C9H9ClO
SMILES
CC(=O)C1=CC=CC(=C1)CCl
InChI
InChI=1S/C9H9ClO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
InChIKey
COWCOTXRROPSNR-UHFFFAOYSA-N
Compound name
1-[3-(chloromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

168.0342 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04148 131.0
[M+Na]+ 191.02342 140.3
[M-H]- 167.02692 134.9
[M+NH4]+ 186.06802 152.7
[M+K]+ 206.99736 136.8
[M+H-H2O]+ 151.03146 126.7
[M+HCOO]- 213.03240 150.5
[M+CH3COO]- 227.04805 178.3
[M+Na-2H]- 189.00887 137.0
[M]+ 168.03365 133.5
[M]- 168.03475 133.5
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