CID 58756984

911360-86-6

Structural Information

Molecular Formula
C8H5F3O2S
SMILES
C1=CC(=CC=C1F)SC(C(=O)O)(F)F
InChI
InChI=1S/C8H5F3O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKey
SEBWNTQJUSIWBE-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(4-fluorophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

221.99623 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.00351 138.9
[M+Na]+ 244.98545 147.6
[M-H]- 220.98895 137.7
[M+NH4]+ 240.03005 156.9
[M+K]+ 260.95939 144.0
[M+H-H2O]+ 204.99349 131.1
[M+HCOO]- 266.99443 151.8
[M+CH3COO]- 281.01008 183.2
[M+Na-2H]- 242.97090 141.1
[M]+ 221.99568 136.7
[M]- 221.99678 136.7
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