CID 71167600

2219407-96-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

206.0213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02858 137.0
[M+Na]+ 229.01052 145.6
[M-H]- 205.01402 137.2
[M+NH4]+ 224.05512 155.8
[M+K]+ 244.98446 142.5
[M+H-H2O]+ 189.01856 130.2
[M+HCOO]- 251.01950 151.0
[M+CH3COO]- 265.03515 180.5
[M+Na-2H]- 226.99597 139.7
[M]+ 206.02075 135.9
[M]- 206.02185 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

patents stripe