CID 2794928

2-(chloromethyl)phenethyl acetate

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC(=O)OCCC1=CC=CC=C1CCl
InChI
InChI=1S/C11H13ClO2/c1-9(13)14-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3
InChIKey
WUWXXNMIFWZJBH-UHFFFAOYSA-N
Compound name
2-[2-(chloromethyl)phenyl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.06041 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 143.9
[M+Na]+ 235.049628 152.3
[M-H]- 211.053134 147.5
[M+NH4]+ 230.094233 163.8
[M+K]+ 251.023568 148.8
[M+H-H2O]+ 195.057670 138.9
[M+HCOO]- 257.058611 163.0
[M+CH3COO]- 271.074261 185.6
[M+Na-2H]- 233.035076 148.7
[M]+ 212.05986142 148.4
[M]- 212.06095858 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe