CID 169291

31352-31-5

Structural Information

Molecular Formula
C13H16O8S
SMILES
COC(=O)C1=CC(=CC(=C1)OCCCS(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C13H16O8S/c1-19-12(14)9-6-10(13(15)20-2)8-11(7-9)21-4-3-5-22(16,17)18/h6-8H,3-5H2,1-2H3,(H,16,17,18)
InChIKey
NLXARTPLXPLIMZ-UHFFFAOYSA-N
Compound name
3-[3,5-bis(methoxycarbonyl)phenoxy]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

332.05658 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06386 169.2
[M+Na]+ 355.04580 175.6
[M-H]- 331.04930 171.4
[M+NH4]+ 350.09040 182.4
[M+K]+ 371.01974 174.6
[M+H-H2O]+ 315.05384 162.6
[M+HCOO]- 377.05478 184.4
[M+CH3COO]- 391.07043 201.2
[M+Na-2H]- 353.03125 170.3
[M]+ 332.05603 178.3
[M]- 332.05713 178.3
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

patents stripe