CID 115623

63991-87-7

Structural Information

Molecular Formula

C₁₀H₁₄O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC(CO)O

InChI

InChI=1S/C10H14O4S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3

InChIKey

HAEAJIXAMUMSFQ-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.06128 Da
Monoisotopic Mass: 0.2
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]+	231.06856	148.1
[M+Na]+	253.05050	155.3
[M-H]-	229.05400	149.2
[M+NH4]+	248.09510	165.2
[M+K]+	269.02444	152.0
[M+H-H2O]+	213.05854	142.8
[M+HCOO]-	275.05948	162.6
[M+CH3COO]-	289.07513	181.9
[M+Na-2H]-	251.03595	150.7
[M]+	230.06073	150.3
[M]-	230.06183	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe