CID 57048281

Schembl6820496

Structural Information

Molecular Formula

C₇H₁₀F₂O₂

SMILES

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

InChI

InChI=1S/C7H10F2O2/c1-5(7(8)9)3-2-4-6(10)11/h2-4H2,1H3,(H,10,11)

InChIKey

JRUZCVZSNOKLAV-UHFFFAOYSA-N

Compound name

6,6-difluoro-5-methylhex-5-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 164.06488 Da
Monoisotopic Mass: 1.9
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]+	165.07216	132.9
[M+Na]+	187.05410	139.3
[M-H]-	163.05760	129.1
[M+NH4]+	182.09870	152.6
[M+K]+	203.02804	138.2
[M+H-H2O]+	147.06214	126.8
[M+HCOO]-	209.06308	150.7
[M+CH3COO]-	223.07873	177.0
[M+Na-2H]-	185.03955	134.0
[M]+	164.06433	129.6
[M]-	164.06543	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe