CID 20164708

Methyl 2-bromo-3,4-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

DNUFRSWMGHFSJQ-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3,4-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	142.1
[M+Na]+	264.98347	154.9
[M-H]-	240.98697	149.1
[M+NH4]+	260.02807	164.0
[M+K]+	280.95741	144.6
[M+H-H2O]+	224.99151	142.5
[M+HCOO]-	286.99245	163.4
[M+CH3COO]-	301.00810	191.1
[M+Na-2H]-	262.96892	147.6
[M]+	241.99370	163.3
[M]-	241.99480	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe