CID 3079412

1,2-benzenediol, 3,5-bis(methylsulfonyl)-

Structural Information

Molecular Formula
C8H10O6S2
SMILES
CS(=O)(=O)C1=CC(=C(C(=C1)S(=O)(=O)C)O)O
InChI
InChI=1S/C8H10O6S2/c1-15(11,12)5-3-6(9)8(10)7(4-5)16(2,13)14/h3-4,9-10H,1-2H3
InChIKey
MCRNEKQTLQYVFD-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfonyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.99188 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.99916 151.9
[M+Na]+ 288.98110 161.2
[M-H]- 264.98460 153.3
[M+NH4]+ 284.02570 167.5
[M+K]+ 304.95504 156.6
[M+H-H2O]+ 248.98914 147.0
[M+HCOO]- 310.99008 161.4
[M+CH3COO]- 325.00573 185.8
[M+Na-2H]- 286.96655 155.1
[M]+ 265.99133 156.1
[M]- 265.99243 156.1
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.