CID 19372658

Methyl 4-(bromomethyl)-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC1=C(C=CC(=C1)CBr)C(=O)OC

InChI

InChI=1S/C10H11BrO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,6H2,1-2H3

InChIKey

MABHQNNTZZMWCU-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 241.99425 Da
Monoisotopic Mass: 3.3
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]+	243.00153	142.3
[M+Na]+	264.98347	146.0
[M+NH4]+	260.02807	147.1
[M+K]+	280.95741	146.0
[M-H]-	240.98697	142.8
[M+Na-2H]-	262.96892	145.8
[M]+	241.99370	141.8
[M]-	241.99480	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe