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

44
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 157.6
[M+Na]+ 299.01958 166.2
[M+NH4]+ 294.06418 161.9
[M+K]+ 314.99352 162.5
[M-H]- 275.02308 154.9
[M+Na-2H]- 297.00503 159.7
[M]+ 276.02981 158.1
[M]- 276.03091 158.1
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

patents stripe