CID 22031079

78471-43-9

Structural Information

Molecular Formula

C₉H₈Br₂O₂

SMILES

COC(=O)C1=C(C=C(C=C1)Br)CBr

InChI

InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3

InChIKey

SGFACFBLUAWICV-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1393
Patents: 305.8891 Da
Monoisotopic Mass: 3.0
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]+	306.89638	141.7
[M+Na]+	328.87832	152.7
[M-H]-	304.88182	148.6
[M+NH4]+	323.92292	160.8
[M+K]+	344.85226	137.9
[M+H-H2O]+	288.88636	149.7
[M+HCOO]-	350.88730	157.9
[M+CH3COO]-	364.90295	204.2
[M+Na-2H]-	326.86377	148.1
[M]+	305.88855	177.1
[M]-	305.88965	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe