CID 236349

1-chloro-3-phenylpropan-2-one

Structural Information

Molecular Formula
C9H9ClO
SMILES
C1=CC=C(C=C1)CC(=O)CCl
InChI
InChI=1S/C9H9ClO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
NIOHSOXYJMSVOA-UHFFFAOYSA-N
Compound name
1-chloro-3-phenylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

226
Patents

168.0342 Da
Monoisotopic Mass

2.1
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