CID 23255223

88476-50-0

Structural Information

Molecular Formula

C₁₁H₁₆O₄S

SMILES

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

InChI

InChI=1S/C11H16O4S/c1-9-4-6-10(7-5-9)16(13,14)15-8-11(2,3)12/h4-7,12H,8H2,1-3H3

InChIKey

ATAHYKWRFNQZLZ-UHFFFAOYSA-N

Compound name

(2-hydroxy-2-methylpropyl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 244.07693 Da
Monoisotopic Mass: 1.4
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]+	245.08421	154.8
[M+Na]+	267.06615	165.0
[M+NH4]+	262.11075	161.3
[M+K]+	283.04009	159.3
[M-H]-	243.06965	154.0
[M+Na-2H]-	265.05160	159.1
[M]+	244.07638	156.5
[M]-	244.07748	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe