CID 15669

1763-28-6

Structural Information

Molecular Formula

C₅H₂F₆O₂

SMILES

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

InChI

InChI=1S/C5H2F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H,12,13)

InChIKey

ZSBJCNVMTCMOBW-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 111
Patents: 207.9959 Da
Monoisotopic Mass: 2.3
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]+	209.00318	160.6
[M+Na]+	230.98512	163.3
[M+NH4]+	226.02972	161.5
[M+K]+	246.95906	160.9
[M-H]-	206.98862	151.1
[M+Na-2H]-	228.97057	158.2
[M]+	207.99535	157.7
[M]-	207.99645	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe