CID 187489

86321-33-7

Structural Information

Molecular Formula
C10H12O7S
SMILES
COC1=C(C=CC(=C1)CCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
InChIKey
UMCDODPBPQMWQP-UHFFFAOYSA-N
Compound name
3-(3-methoxy-4-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

276.03036 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03764 154.9
[M+Na]+ 299.01958 162.3
[M-H]- 275.02308 156.1
[M+NH4]+ 294.06418 169.8
[M+K]+ 314.99352 160.4
[M+H-H2O]+ 259.02762 149.0
[M+HCOO]- 321.02856 170.1
[M+CH3COO]- 335.04421 189.0
[M+Na-2H]- 297.00503 157.6
[M]+ 276.02981 161.0
[M]- 276.03091 161.0
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.