CID 3833333

3,3,3-trifluoropropane-1,2-diol

Structural Information

Molecular Formula

C₃H₅F₃O₂

SMILES

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

InChI

InChI=1S/C3H5F3O2/c4-3(5,6)2(8)1-7/h2,7-8H,1H2

InChIKey

QMASYWGIMXQPEJ-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 636
Patents: 130.02417 Da
Monoisotopic Mass: 0.0
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]+	131.03145	119.6
[M+Na]+	153.01339	127.6
[M-H]-	129.01689	113.7
[M+NH4]+	148.05799	140.2
[M+K]+	168.98733	126.8
[M+H-H2O]+	113.02143	113.8
[M+HCOO]-	175.02237	136.1
[M+CH3COO]-	189.03802	165.5
[M+Na-2H]-	150.99884	124.9
[M]+	130.02362	113.8
[M]-	130.02472	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe