CID 395499

Nsc700141

Structural Information

Molecular Formula
C13H12O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=COC(=CC2=O)CO
InChI
InChI=1S/C13H12O6S/c1-9-2-4-11(5-3-9)20(16,17)19-13-8-18-10(7-14)6-12(13)15/h2-6,8,14H,7H2,1H3
InChIKey
BYDFHDQOBGSPEW-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)-4-oxopyran-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.03546 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04274 160.6
[M+Na]+ 319.02468 170.5
[M-H]- 295.02818 167.9
[M+NH4]+ 314.06928 174.5
[M+K]+ 334.99862 168.3
[M+H-H2O]+ 279.03272 153.8
[M+HCOO]- 341.03366 178.2
[M+CH3COO]- 355.04931 194.8
[M+Na-2H]- 317.01013 165.9
[M]+ 296.03491 167.4
[M]- 296.03601 167.4
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.