CID 264831

101268-22-8

Structural Information

Molecular Formula

C₁₃H₁₈O₃S

SMILES

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

InChI

InChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15,16)9-12(14)13(2,3)4/h5-8H,9H2,1-4H3

InChIKey

HQISUXUFXCVRIR-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 254.09767 Da
Monoisotopic Mass: 2.7
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]+	255.104946	155.6
[M+Na]+	277.086888	163.4
[M-H]-	253.090394	159.6
[M+NH4]+	272.131493	173.4
[M+K]+	293.060828	160.7
[M+H-H2O]+	237.094930	150.3
[M+HCOO]-	299.095871	170.7
[M+CH3COO]-	313.111521	192.7
[M+Na-2H]-	275.072336	158.6
[M]+	254.09712142	160.1
[M]-	254.09821858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe