CID 86278332

Unii-85vr0e8i9c

Structural Information

Molecular Formula
C9H7F5O4S
SMILES
C1=CC(=C(C(=C1)OCC(F)F)S(=O)(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F5O4S/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17/h1-3,7H,4H2,(H,15,16,17)
InChIKey
MGLIXTMHEDMOPB-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

305.99854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00582 154.4
[M+Na]+ 328.98776 163.7
[M-H]- 304.99126 150.6
[M+NH4]+ 324.03236 168.9
[M+K]+ 344.96170 160.0
[M+H-H2O]+ 288.99580 144.8
[M+HCOO]- 350.99674 163.8
[M+CH3COO]- 365.01239 196.3
[M+Na-2H]- 326.97321 155.7
[M]+ 305.99799 151.8
[M]- 305.99909 151.8
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.