CID 12434846

1-[4-(chloromethyl)phenyl]ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

168.0342 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.041476 131.0
[M+Na]+ 191.023418 140.3
[M-H]- 167.026924 134.9
[M+NH4]+ 186.068023 152.7
[M+K]+ 206.997358 136.8
[M+H-H2O]+ 151.031460 126.7
[M+HCOO]- 213.032401 150.5
[M+CH3COO]- 227.048051 178.3
[M+Na-2H]- 189.008866 137.0
[M]+ 168.03365142 133.5
[M]- 168.03474858 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