CID 86880

Einecs 268-382-3

Structural Information

Molecular Formula

C₈H₁₀O₆S

SMILES

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

InChI

InChI=1S/C8H10O6S/c1-14-7-4-5(2-3-6(7)9)8(10)15(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)

InChIKey

MLWXFWSJDSXGBE-UHFFFAOYSA-N

Compound name

hydroxy-(4-hydroxy-3-methoxyphenyl)methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 234.0198 Da
Monoisotopic Mass: -0.3
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]+	235.027076	144.7
[M+Na]+	257.009018	152.6
[M-H]-	233.012524	144.9
[M+NH4]+	252.053623	160.8
[M+K]+	272.982958	150.2
[M+H-H2O]+	217.017060	139.7
[M+HCOO]-	279.018001	158.7
[M+CH3COO]-	293.033651	179.3
[M+Na-2H]-	254.994466	147.7
[M]+	234.01925142	147.6
[M]-	234.02034858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe