CID 138008243

Methyl 2,5-dibromo-3,4-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀Br₂O₂

SMILES

CC1=C(C=C(C(=C1C)Br)C(=O)OC)Br

InChI

InChI=1S/C10H10Br2O2/c1-5-6(2)9(12)7(4-8(5)11)10(13)14-3/h4H,1-3H3

InChIKey

PQZIMVBIXJTZEI-UHFFFAOYSA-N

Compound name

methyl 2,5-dibromo-3,4-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.90475 Da
Monoisotopic Mass: 3.9
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]+	320.912026	143.8
[M+Na]+	342.893968	155.8
[M-H]-	318.897474	151.1
[M+NH4]+	337.938573	162.8
[M+K]+	358.867908	140.7
[M+H-H2O]+	302.902010	151.7
[M+HCOO]-	364.902951	159.6
[M+CH3COO]-	378.918601	208.2
[M+Na-2H]-	340.879416	148.7
[M]+	319.90420142	179.9
[M]-	319.90529858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.