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: 1281
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]+	306.896376	141.7
[M+Na]+	328.878318	152.7
[M-H]-	304.881824	148.6
[M+NH4]+	323.922923	160.8
[M+K]+	344.852258	137.9
[M+H-H2O]+	288.886360	149.7
[M+HCOO]-	350.887301	157.9
[M+CH3COO]-	364.902951	204.2
[M+Na-2H]-	326.863766	148.1
[M]+	305.88855142	177.1
[M]-	305.88964858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe