CID 84820113

Methyl 3-bromo-2,4-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC1=C(C(=C(C=C1)C(=O)OC)C)Br

InChI

InChI=1S/C10H11BrO2/c1-6-4-5-8(10(12)13-3)7(2)9(6)11/h4-5H,1-3H3

InChIKey

BDSPQXLUCOPAHB-UHFFFAOYSA-N

Compound name

methyl 3-bromo-2,4-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 241.99425 Da
Monoisotopic Mass: 3.2
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	141.7
[M+Na]+	264.98347	145.8
[M+NH4]+	260.02807	146.5
[M+K]+	280.95741	146.0
[M-H]-	240.98697	142.2
[M+Na-2H]-	262.96892	145.0
[M]+	241.99370	141.3
[M]-	241.99480	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe