CID 122212124

887502-60-5

Structural Information

Molecular Formula
C14H12O5S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)CCCC3=O
InChI
InChI=1S/C14H12O5S/c1-20(17,18)8-5-6-9-12(7-8)19-11-4-2-3-10(15)13(11)14(9)16/h5-7H,2-4H2,1H3
InChIKey
GSOODJGNQHTBKW-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-3,4-dihydro-2H-xanthene-1,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.04056 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.047836 157.5
[M+Na]+ 315.029778 168.0
[M-H]- 291.033284 164.2
[M+NH4]+ 310.074383 174.6
[M+K]+ 331.003718 165.5
[M+H-H2O]+ 275.037820 151.8
[M+HCOO]- 337.038761 171.5
[M+CH3COO]- 351.054411 198.9
[M+Na-2H]- 313.015226 164.8
[M]+ 292.04001142 162.5
[M]- 292.04110858 162.5
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.