CID 277286

37556-50-6

Structural Information

Molecular Formula
C8H8O4S2
SMILES
CS(=O)(=O)SC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H8O4S2/c1-14(11,12)13-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
BWTDRLITNJCZIX-UHFFFAOYSA-N
Compound name
2-methylsulfonylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99368 145.6
[M+Na]+ 254.97562 153.9
[M-H]- 230.97912 148.0
[M+NH4]+ 250.02022 163.1
[M+K]+ 270.94956 149.7
[M+H-H2O]+ 214.98366 140.2
[M+HCOO]- 276.98460 156.7
[M+CH3COO]- 291.00025 182.4
[M+Na-2H]- 252.96107 147.7
[M]+ 231.98585 148.9
[M]- 231.98695 148.9
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.