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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.042736	160.6
[M+Na]+	319.024678	170.5
[M-H]-	295.028184	167.9
[M+NH4]+	314.069283	174.5
[M+K]+	334.998618	168.3
[M+H-H2O]+	279.032720	153.8
[M+HCOO]-	341.033661	178.2
[M+CH3COO]-	355.049311	194.8
[M+Na-2H]-	317.010126	165.9
[M]+	296.03491142	167.4
[M]-	296.03600858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.