CID 162345324

Ns00133724

Structural Information

Molecular Formula

C₅H₃Br₂ClO₄

SMILES

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

InChI

InChI=1S/C5H3Br2ClO4/c6-5(7,8)2(4(11)12)1-3(9)10/h1H,(H,9,10)(H,11,12)/b2-1-

InChIKey

MOBOGAMHCFKFGL-UPHRSURJSA-N

Compound name

(Z)-2-[dibromo(chloro)methyl]but-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.80865 Da
Monoisotopic Mass: 1.5
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]+	320.815926	143.9
[M+Na]+	342.797868	154.6
[M-H]-	318.801374	146.1
[M+NH4]+	337.842473	161.5
[M+K]+	358.771808	136.9
[M+H-H2O]+	302.805910	152.6
[M+HCOO]-	364.806851	151.7
[M+CH3COO]-	378.822501	199.1
[M+Na-2H]-	340.783316	148.3
[M]+	319.80810142	177.0
[M]-	319.80919858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.