CID 13813360

2-chloro-3,3-difluorobutanoicacid

Structural Information

Molecular Formula

C₄H₅ClF₂O₂

SMILES

CC(C(C(=O)O)Cl)(F)F

InChI

InChI=1S/C4H5ClF2O2/c1-4(6,7)2(5)3(8)9/h2H,1H3,(H,8,9)

InChIKey

LVIQNNJPPNITPS-UHFFFAOYSA-N

Compound name

2-chloro-3,3-difluorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 157.99461 Da
Monoisotopic Mass: 1.5
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	122.9
[M+Na]+	180.98383	131.7
[M-H]-	156.98733	119.8
[M+NH4]+	176.02843	144.0
[M+K]+	196.95777	129.6
[M+H-H2O]+	140.99187	118.8
[M+HCOO]-	202.99281	136.6
[M+CH3COO]-	217.00846	172.8
[M+Na-2H]-	178.96928	127.4
[M]+	157.99406	121.4
[M]-	157.99516	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe