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

literature stripe

Patent stripe

patents stripe