CID 520850

375-07-5

Structural Information

Molecular Formula

C₄HCl₂F₅O₂

SMILES

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

InChI

InChI=1S/C4HCl2F5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)

InChIKey

WVWCLNDERHVFSB-UHFFFAOYSA-N

Compound name

3,4-dichloro-2,2,3,4,4-pentafluorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 245.92737 Da
Monoisotopic Mass: 2.7
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]+	246.93465	131.9
[M+Na]+	268.91659	142.0
[M-H]-	244.92009	125.0
[M+NH4]+	263.96119	149.6
[M+K]+	284.89053	137.5
[M+H-H2O]+	228.92463	126.6
[M+HCOO]-	290.92557	135.6
[M+CH3COO]-	304.94122	186.3
[M+Na-2H]-	266.90204	137.3
[M]+	245.92682	127.1
[M]-	245.92792	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe