CID 69816972

Methyl 4-bromo-2-methoxy-3-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

CC1=C(C=CC(=C1OC)C(=O)OC)Br

InChI

InChI=1S/C10H11BrO3/c1-6-8(11)5-4-7(9(6)13-2)10(12)14-3/h4-5H,1-3H3

InChIKey

HGOROMRYHDGJDS-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-methoxy-3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 257.98917 Da
Monoisotopic Mass: 2.8
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]+	258.99645	144.9
[M+Na]+	280.97839	157.5
[M-H]-	256.98189	151.9
[M+NH4]+	276.02299	166.1
[M+K]+	296.95233	147.7
[M+H-H2O]+	240.98643	145.0
[M+HCOO]-	302.98737	166.4
[M+CH3COO]-	317.00302	193.0
[M+Na-2H]-	278.96384	150.4
[M]+	257.98862	167.5
[M]-	257.98972	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe