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

27
Patents

212.06041 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 143.6
[M+Na]+ 235.04963 151.7
[M-H]- 211.05313 147.3
[M+NH4]+ 230.09423 163.4
[M+K]+ 251.02357 148.7
[M+H-H2O]+ 195.05767 138.8
[M+HCOO]- 257.05861 161.7
[M+CH3COO]- 271.07426 186.5
[M+Na-2H]- 233.03508 147.2
[M]+ 212.05986 147.6
[M]- 212.06096 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