CID 22456708

3-chloromethyl-benzoic acid tert-butyl ester

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CC(C)(C)OC(=O)C1=CC=CC(=C1)CCl

InChI

InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3

InChIKey

ZMCMVQWHGXGANS-UHFFFAOYSA-N

Compound name

tert-butyl 3-(chloromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 226.07605 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.08333	148.3
[M+Na]+	249.06527	156.9
[M-H]-	225.06877	152.2
[M+NH4]+	244.10987	167.9
[M+K]+	265.03921	153.6
[M+H-H2O]+	209.07331	143.8
[M+HCOO]-	271.07425	165.6
[M+CH3COO]-	285.08990	188.3
[M+Na-2H]-	247.05072	153.4
[M]+	226.07550	152.8
[M]-	226.07660	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe