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]+ 277.037636 154.9
[M+Na]+ 299.019578 162.3
[M-H]- 275.023084 156.1
[M+NH4]+ 294.064183 169.8
[M+K]+ 314.993518 160.4
[M+H-H2O]+ 259.027620 149.0
[M+HCOO]- 321.028561 170.1
[M+CH3COO]- 335.044211 189.0
[M+Na-2H]- 297.005026 157.6
[M]+ 276.02981142 161.0
[M]- 276.03090858 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

literature stripe

Patent stripe

patents stripe