CID 131769796

Chebi:145964

Structural Information

Molecular Formula
C11H14O8S
SMILES
C1=CC(=C(C=C1CC(CCC(=O)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18)
InChIKey
VVUTYASUIRQDDR-UHFFFAOYSA-N
Compound name
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.04092 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04820 162.2
[M+Na]+ 329.03014 167.6
[M-H]- 305.03364 160.2
[M+NH4]+ 324.07474 174.1
[M+K]+ 345.00408 165.1
[M+H-H2O]+ 289.03818 156.4
[M+HCOO]- 351.03912 173.2
[M+CH3COO]- 365.05477 190.2
[M+Na-2H]- 327.01559 162.8
[M]+ 306.04037 165.7
[M]- 306.04147 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.