CID 87741

Dimethyl 2-bromoterephthalate

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)Br

InChI

InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3

InChIKey

VUMPFOPENBVFOF-UHFFFAOYSA-N

Compound name

dimethyl 2-bromobenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 341
Patents: 271.9684 Da
Monoisotopic Mass: 3.3
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]+	272.97568	147.0
[M+Na]+	294.95762	158.7
[M-H]-	270.96112	153.7
[M+NH4]+	290.00222	167.2
[M+K]+	310.93156	149.4
[M+H-H2O]+	254.96566	146.9
[M+HCOO]-	316.96660	168.0
[M+CH3COO]-	330.98225	193.2
[M+Na-2H]-	292.94307	152.1
[M]+	271.96785	169.3
[M]-	271.96895	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe