CID 3014142

2,3,4,4-tetrachloro-3-butenoic acid

Structural Information

Molecular Formula

C₄H₂Cl₄O₂

SMILES

C(C(=C(Cl)Cl)Cl)(C(=O)O)Cl

InChI

InChI=1S/C4H2Cl4O2/c5-1(3(7)8)2(6)4(9)10/h2H,(H,9,10)

InChIKey

LJVPOYAGTBUSJW-UHFFFAOYSA-N

Compound name

2,3,4,4-tetrachlorobut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 221.88089 Da
Monoisotopic Mass: 2.8
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]+	222.888166	133.0
[M+Na]+	244.870108	140.9
[M-H]-	220.873614	129.7
[M+NH4]+	239.914713	151.0
[M+K]+	260.844048	136.1
[M+H-H2O]+	204.878150	133.1
[M+HCOO]-	266.879091	133.1
[M+CH3COO]-	280.894741	184.7
[M+Na-2H]-	242.855556	133.0
[M]+	221.88034142	132.4
[M]-	221.88143858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe