CID 105429667

3-(difluoromethyl)pentanoic acid

Structural Information

Molecular Formula

C₆H₁₀F₂O₂

SMILES

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

InChI

InChI=1S/C6H10F2O2/c1-2-4(6(7)8)3-5(9)10/h4,6H,2-3H2,1H3,(H,9,10)

InChIKey

CGUZWQJBNHWFKS-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.06488 Da
Monoisotopic Mass: 1.7
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]+	153.072156	129.7
[M+Na]+	175.054098	136.1
[M-H]-	151.057604	125.9
[M+NH4]+	170.098703	149.9
[M+K]+	191.028038	135.8
[M+H-H2O]+	135.062140	123.6
[M+HCOO]-	197.063081	147.5
[M+CH3COO]-	211.078731	175.6
[M+Na-2H]-	173.039546	131.3
[M]+	152.06433142	126.8
[M]-	152.06542858	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.