CID 137964023

2228674-05-1

Structural Information

Molecular Formula
C8H8F2O2S
SMILES
CC(C1=CC=CC=C1S(=O)O)(F)F
InChI
InChI=1S/C8H8F2O2S/c1-8(9,10)6-4-2-3-5-7(6)13(11)12/h2-5H,1H3,(H,11,12)
InChIKey
QAENKCXNRYSLCU-UHFFFAOYSA-N
Compound name
2-(1,1-difluoroethyl)benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.028576 137.0
[M+Na]+ 229.010518 145.6
[M-H]- 205.014024 137.2
[M+NH4]+ 224.055123 155.8
[M+K]+ 244.984458 142.5
[M+H-H2O]+ 189.018560 130.2
[M+HCOO]- 251.019501 151.0
[M+CH3COO]- 265.035151 180.5
[M+Na-2H]- 226.995966 139.7
[M]+ 206.02075142 135.9
[M]- 206.02184858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.