CID 20332432

1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene

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
3
Annotation Hits

0
References

66
Patents

240.15479 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.16207 154.5
[M+Na]+ 263.14401 160.1
[M-H]- 239.14751 157.7
[M+NH4]+ 258.18861 175.0
[M+K]+ 279.11795 157.9
[M+H-H2O]+ 223.15205 149.7
[M+HCOO]- 285.15299 167.5
[M+CH3COO]- 299.16864 195.6
[M+Na-2H]- 261.12946 153.0
[M]+ 240.15424 156.3
[M]- 240.15534 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe