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]+ 213.06769 143.9
[M+Na]+ 235.04963 152.3
[M-H]- 211.05313 147.5
[M+NH4]+ 230.09423 163.8
[M+K]+ 251.02357 148.8
[M+H-H2O]+ 195.05767 138.9
[M+HCOO]- 257.05861 163.0
[M+CH3COO]- 271.07426 185.6
[M+Na-2H]- 233.03508 148.7
[M]+ 212.05986 148.4
[M]- 212.06096 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