CID 20035448

Propan-2-yl 4-(chloromethyl)benzoate

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC(C)OC(=O)C1=CC=C(C=C1)CCl
InChI
InChI=1S/C11H13ClO2/c1-8(2)14-11(13)10-5-3-9(7-12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKey
NWGIOTOSMYVEKY-UHFFFAOYSA-N
Compound name
propan-2-yl 4-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

212.06041 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 143.6
[M+Na]+ 235.049628 151.7
[M-H]- 211.053134 147.3
[M+NH4]+ 230.094233 163.4
[M+K]+ 251.023568 148.7
[M+H-H2O]+ 195.057670 138.8
[M+HCOO]- 257.058611 161.7
[M+CH3COO]- 271.074261 186.5
[M+Na-2H]- 233.035076 147.2
[M]+ 212.05986142 147.6
[M]- 212.06095858 147.6
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