CID 2761106

[3,5-bis(methylsulfonyl)phenyl]methanol

Structural Information

Molecular Formula
C9H12O5S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)CO)S(=O)(=O)C
InChI
InChI=1S/C9H12O5S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5,10H,6H2,1-2H3
InChIKey
IDDJNQHFOJHFCH-UHFFFAOYSA-N
Compound name
[3,5-bis(methylsulfonyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0126 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.01988 153.8
[M+Na]+ 287.00182 162.9
[M-H]- 263.00532 156.3
[M+NH4]+ 282.04642 170.2
[M+K]+ 302.97576 158.3
[M+H-H2O]+ 247.00986 148.5
[M+HCOO]- 309.01080 164.4
[M+CH3COO]- 323.02645 187.6
[M+Na-2H]- 284.98727 157.0
[M]+ 264.01205 158.4
[M]- 264.01315 158.4
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.