CID 49844181

Dihydrocaffeic acid 3-sulfate

Structural Information

Molecular Formula

C₉H₁₀O₇S

SMILES

C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O

InChI

InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

InChIKey

MIMULQQHBAZGER-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3-sulfooxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 43
Patents: 262.0147 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	263.02198	153.5
[M+Na]+	285.00392	161.8
[M+NH4]+	280.04852	157.6
[M+K]+	300.97786	158.6
[M-H]-	261.00742	150.3
[M+Na-2H]-	282.98937	155.2
[M]+	262.01415	153.8
[M]-	262.01525	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe