CID 141645662

Tert-butyl 3-(iodomethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₅IO₂

SMILES

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

InChI

InChI=1S/C12H15IO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3

InChIKey

PTNXYSWNVXAPTB-UHFFFAOYSA-N

Compound name

tert-butyl 3-(iodomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 318.0117 Da
Monoisotopic Mass: 3.8
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]+	319.01898	158.7
[M+Na]+	341.00092	159.0
[M-H]-	317.00442	155.3
[M+NH4]+	336.04552	172.9
[M+K]+	356.97486	163.2
[M+H-H2O]+	301.00896	149.4
[M+HCOO]-	363.00990	175.0
[M+CH3COO]-	377.02555	195.5
[M+Na-2H]-	338.98637	151.3
[M]+	318.01115	158.3
[M]-	318.01225	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe