CID 56776506

1262400-01-0

Structural Information

Molecular Formula

C₁₀H₁₂F₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(F)F

InChI

InChI=1S/C10H12F2O3S/c1-8-3-5-9(6-4-8)16(13,14)15-7-10(2,11)12/h3-6H,7H2,1-2H3

InChIKey

BGVKNJJJJWLQRH-UHFFFAOYSA-N

Compound name

2,2-difluoropropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 250.04752 Da
Monoisotopic Mass: 2.5
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]+	251.05480	149.3
[M+Na]+	273.03674	158.3
[M-H]-	249.04024	150.8
[M+NH4]+	268.08134	167.1
[M+K]+	289.01068	155.5
[M+H-H2O]+	233.04478	142.1
[M+HCOO]-	295.04572	164.1
[M+CH3COO]-	309.06137	189.9
[M+Na-2H]-	271.02219	153.6
[M]+	250.04697	151.6
[M]-	250.04807	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe