CID 19867367

889940-13-0

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

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

InChI

InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)

InChIKey

VMFSJVUPIXOCFO-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 510
Patents: 156.03981 Da
Monoisotopic Mass: 1.8
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]+	157.04709	125.8
[M+Na]+	179.02903	134.1
[M-H]-	155.03253	121.4
[M+NH4]+	174.07363	146.2
[M+K]+	195.00297	133.6
[M+H-H2O]+	139.03707	120.2
[M+HCOO]-	201.03801	141.8
[M+CH3COO]-	215.05366	173.7
[M+Na-2H]-	177.01448	131.5
[M]+	156.03926	121.4
[M]-	156.04036	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe