CID 12841992

2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanal

Structural Information

Molecular Formula

C₁₂H₁₆O₄S

SMILES

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

InChI

InChI=1S/C12H16O4S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-8H,9H2,1-3H3

InChIKey

ZETOSWREBWGSHW-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-oxopropyl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.07693 Da
Monoisotopic Mass: 1.8
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]+	257.084206	155.5
[M+Na]+	279.066148	163.8
[M-H]-	255.069654	159.5
[M+NH4]+	274.110753	173.1
[M+K]+	295.040088	161.3
[M+H-H2O]+	239.074190	149.9
[M+HCOO]-	301.075131	172.2
[M+CH3COO]-	315.090781	191.7
[M+Na-2H]-	277.051596	160.2
[M]+	256.07638142	161.7
[M]-	256.07747858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe