CID 137935818

4-chloro-3,3-difluorobutanoic acid

Structural Information

Molecular Formula

C₄H₅ClF₂O₂

SMILES

C(C(=O)O)C(CCl)(F)F

InChI

InChI=1S/C4H5ClF2O2/c5-2-4(6,7)1-3(8)9/h1-2H2,(H,8,9)

InChIKey

BVHOPKNXOPBULV-UHFFFAOYSA-N

Compound name

4-chloro-3,3-difluorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.99461 Da
Monoisotopic Mass: 1.0
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]+	159.00189	123.5
[M+Na]+	180.98383	132.5
[M-H]-	156.98733	120.3
[M+NH4]+	176.02843	144.6
[M+K]+	196.95777	130.0
[M+H-H2O]+	140.99187	119.3
[M+HCOO]-	202.99281	138.1
[M+CH3COO]-	217.00846	172.0
[M+Na-2H]-	178.96928	129.2
[M]+	157.99406	122.6
[M]-	157.99516	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.