CID 129956844

Methyl 3-(bromomethyl)-2-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC1=C(C=CC=C1C(=O)OC)CBr

InChI

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

InChIKey

DSQFMTAUGZXHOG-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 241.99425 Da
Monoisotopic Mass: 2.7
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	143.3
[M+Na]+	264.98347	155.2
[M-H]-	240.98697	149.9
[M+NH4]+	260.02807	164.9
[M+K]+	280.95741	144.9
[M+H-H2O]+	224.99151	143.5
[M+HCOO]-	286.99245	164.6
[M+CH3COO]-	301.00810	190.0
[M+Na-2H]-	262.96892	149.4
[M]+	241.99370	164.2
[M]-	241.99480	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe