CID 13777789

107496-54-8

Structural Information

Molecular Formula

C₅H₆F₂O₂

SMILES

C1C(CC1(F)F)C(=O)O

InChI

InChI=1S/C5H6F2O2/c6-5(7)1-3(2-5)4(8)9/h3H,1-2H2,(H,8,9)

InChIKey

PLRCVBKYFLWAAT-UHFFFAOYSA-N

Compound name

3,3-difluorocyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1492
Patents: 136.03358 Da
Monoisotopic Mass: 0.9
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]+	137.040856	123.2
[M+Na]+	159.022798	130.5
[M-H]-	135.026304	123.5
[M+NH4]+	154.067403	139.7
[M+K]+	174.996738	132.5
[M+H-H2O]+	119.030840	113.6
[M+HCOO]-	181.031781	141.6
[M+CH3COO]-	195.047431	173.2
[M+Na-2H]-	157.008246	127.9
[M]+	136.03303142	127.8
[M]-	136.03412858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe