CID 11954656

2,2-difluoro-4-pentenoic acid

Structural Information

Molecular Formula

C₅H₆F₂O₂

SMILES

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

InChI

InChI=1S/C5H6F2O2/c1-2-3-5(6,7)4(8)9/h2H,1,3H2,(H,8,9)

InChIKey

LHOKYUDUAYXFGF-UHFFFAOYSA-N

Compound name

2,2-difluoropent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 190
Patents: 136.03358 Da
Monoisotopic Mass: 1.6
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]+	137.040856	122.4
[M+Na]+	159.022798	130.5
[M-H]-	135.026304	119.1
[M+NH4]+	154.067403	143.5
[M+K]+	174.996738	129.4
[M+H-H2O]+	119.030840	117.2
[M+HCOO]-	181.031781	141.3
[M+CH3COO]-	195.047431	170.1
[M+Na-2H]-	157.008246	127.9
[M]+	136.03303142	119.3
[M]-	136.03412858	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe