CID 29981063

Homovanillic acid sulfate

Structural Information

Molecular Formula

C₉H₁₀O₇S

SMILES

COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChIKey

IACOAKYXFIWAQN-UHFFFAOYSA-N

Compound name

2-(3-methoxy-4-sulfooxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 52
Patents: 262.0147 Da
Monoisotopic Mass: 0.0
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	153.4
[M+Na]+	285.00392	162.2
[M+NH4]+	280.04852	157.8
[M+K]+	300.97786	158.7
[M-H]-	261.00742	150.7
[M+Na-2H]-	282.98937	155.7
[M]+	262.01415	153.9
[M]-	262.01525	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe