CID 14500152

125369-54-2

Structural Information

Molecular Formula

C₄H₇F₃O₂

SMILES

C(C(CO)C(F)(F)F)O

InChI

InChI=1S/C4H7F3O2/c5-4(6,7)3(1-8)2-9/h3,8-9H,1-2H2

InChIKey

KGJGAGLIIUNICR-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 144.03981 Da
Monoisotopic Mass: 0.2
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]+	145.04709	124.4
[M+Na]+	167.02903	131.9
[M-H]-	143.03253	118.3
[M+NH4]+	162.07363	144.4
[M+K]+	183.00297	130.9
[M+H-H2O]+	127.03707	118.3
[M+HCOO]-	189.03801	140.5
[M+CH3COO]-	203.05366	168.5
[M+Na-2H]-	165.01448	129.1
[M]+	144.03926	118.9
[M]-	144.04036	118.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe