CID 103954

Dimethyl 5-bromoisophthalate

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

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

InChI

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

InChIKey

QUJINGKSNJNXEB-UHFFFAOYSA-N

Compound name

dimethyl 5-bromobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 478
Patents: 271.9684 Da
Monoisotopic Mass: 2.3
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	146.1
[M+Na]+	294.95762	148.7
[M+NH4]+	290.00222	149.5
[M+K]+	310.93156	150.3
[M-H]-	270.96112	145.2
[M+Na-2H]-	292.94307	148.4
[M]+	271.96785	144.8
[M]-	271.96895	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe