CID 3034383

115340-67-5

Structural Information

Molecular Formula

C₅H₃Cl₃O₃

SMILES

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

InChI

InChI=1S/C5H3Cl3O3/c6-3(5(10)11)2(1-9)4(7)8/h1,4H,(H,10,11)/b3-2+

InChIKey

BYYQBAWEAGLGPF-NSCUHMNNSA-N

Compound name

(E)-2,4,4-trichloro-3-formylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 12
Patents: 215.91478 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]+	216.922056	132.4
[M+Na]+	238.903998	140.8
[M-H]-	214.907504	130.6
[M+NH4]+	233.948603	151.3
[M+K]+	254.877938	136.3
[M+H-H2O]+	198.912040	131.8
[M+HCOO]-	260.912981	138.2
[M+CH3COO]-	274.928631	182.1
[M+Na-2H]-	236.889446	133.2
[M]+	215.91423142	134.0
[M]-	215.91532858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe