CID 18959012

Tert-butyl 4-(chloromethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

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

InChI

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

InChIKey

UDAULNDFFKITRZ-UHFFFAOYSA-N

Compound name

tert-butyl 4-(chloromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
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	149.2
[M+Na]+	249.06527	162.3
[M+NH4]+	244.10987	157.5
[M+K]+	265.03921	155.8
[M-H]-	225.06877	150.5
[M+Na-2H]-	247.05072	155.7
[M]+	226.07550	151.8
[M]-	226.07660	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe