CID 149434839

Ns00133653

Structural Information

Molecular Formula

C₄H₂BrClO₄

SMILES

C(=C(/C(=O)O)\Br)(\C(=O)O)/Cl

InChI

InChI=1S/C4H2BrClO4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+

InChIKey

TVRLZVDXZVHGBR-OWOJBTEDSA-N

Compound name

(E)-2-bromo-3-chlorobut-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.8825 Da
Monoisotopic Mass: 1.3
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]+	228.889776	132.1
[M+Na]+	250.871718	143.4
[M-H]-	226.875224	133.0
[M+NH4]+	245.916323	152.8
[M+K]+	266.845658	131.5
[M+H-H2O]+	210.879760	134.2
[M+HCOO]-	272.880701	144.6
[M+CH3COO]-	286.896351	178.9
[M+Na-2H]-	248.857166	135.4
[M]+	227.88195142	149.9
[M]-	227.88304858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.