CID 14232186

949886-97-9

Structural Information

Molecular Formula

C₃H₄F₂O₂S

SMILES

C(C(=O)O)SC(F)F

InChI

InChI=1S/C3H4F2O2S/c4-3(5)8-1-2(6)7/h3H,1H2,(H,6,7)

InChIKey

PUMOZGHFFIXBHD-UHFFFAOYSA-N

Compound name

2-(difluoromethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 141.99 Da
Monoisotopic Mass: 1.4
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]+	142.99728	121.3
[M+Na]+	164.97922	128.9
[M-H]-	140.98272	118.0
[M+NH4]+	160.02382	142.3
[M+K]+	180.95316	127.8
[M+H-H2O]+	124.98726	115.2
[M+HCOO]-	186.98820	135.5
[M+CH3COO]-	201.00385	169.5
[M+Na-2H]-	162.96467	122.4
[M]+	141.98945	120.1
[M]-	141.99055	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe