CID 3079413

3,5-bis((trifluoromethyl)sulfonyl)-1,2-benzenediol

Structural Information

Molecular Formula
C8H4F6O6S2
SMILES
C1=C(C=C(C(=C1O)O)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4F6O6S2/c9-7(10,11)21(17,18)3-1-4(15)6(16)5(2-3)22(19,20)8(12,13)14/h1-2,15-16H
InChIKey
LLVHQTRLLOAMAQ-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethylsulfonyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.93536 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.94264 164.6
[M+Na]+ 396.92458 173.9
[M-H]- 372.92808 157.9
[M+NH4]+ 391.96918 175.2
[M+K]+ 412.89852 168.5
[M+H-H2O]+ 356.93262 154.7
[M+HCOO]- 418.93356 165.1
[M+CH3COO]- 432.94921 202.0
[M+Na-2H]- 394.91003 167.9
[M]+ 373.93481 160.3
[M]- 373.93591 160.3
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.