CID 11413915

41274-09-3

Structural Information

Molecular Formula

C₁₀H₁₄O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](CO)O

InChI

InChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1

InChIKey

DFQNMODTAFTGHS-SECBINFHSA-N

Compound name

[(2R)-2,3-dihydroxypropyl] 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 88
Patents: 246.0562 Da
Monoisotopic Mass: 0.1
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]+	247.06348	152.3
[M+Na]+	269.04542	161.6
[M+NH4]+	264.09002	158.1
[M+K]+	285.01936	156.6
[M-H]-	245.04892	150.9
[M+Na-2H]-	267.03087	155.6
[M]+	246.05565	153.4
[M]-	246.05675	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe