CID 162345336

Ns00133698

Structural Information

Molecular Formula

C₄H₃Br₂ClO₂

SMILES

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

InChI

InChI=1S/C4H3Br2ClO2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+

InChIKey

MZVHKFVDWZHYBG-OWOJBTEDSA-N

Compound name

(E)-4,4-dibromo-4-chlorobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.81882 Da
Monoisotopic Mass: 2.2
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]+	276.826096	136.3
[M+Na]+	298.808038	148.4
[M-H]-	274.811544	139.8
[M+NH4]+	293.852643	156.3
[M+K]+	314.781978	130.7
[M+H-H2O]+	258.816080	145.6
[M+HCOO]-	320.817021	146.7
[M+CH3COO]-	334.832671	195.1
[M+Na-2H]-	296.793486	143.5
[M]+	275.81827142	170.1
[M]-	275.81936858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.