CID 20332432

68697-67-6

Structural Information

Molecular Formula

C₁₄H₂₄OS

SMILES

CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

InChI

InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3

InChIKey

NCSINGBYRFXOMK-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 240.15479 Da
Monoisotopic Mass: 3.7
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]+	241.162066	154.5
[M+Na]+	263.144008	160.1
[M-H]-	239.147514	157.7
[M+NH4]+	258.188613	175.0
[M+K]+	279.117948	157.9
[M+H-H2O]+	223.152050	149.7
[M+HCOO]-	285.152991	167.5
[M+CH3COO]-	299.168641	195.6
[M+Na-2H]-	261.129456	153.0
[M]+	240.15424142	156.3
[M]-	240.15533858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe