CID 59304072

1-butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-

Structural Information

Molecular Formula
C25H46OS
SMILES
CCCCCCCCCCCCSC(C)CC(=O)C1C(C=CCC1(C)C)C
InChI
InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3
InChIKey
LNTJADZLGCWBQH-UHFFFAOYSA-N
Compound name
3-dodecylsulfanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

330
Patents

394.32693 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.33421 204.7
[M+Na]+ 417.31615 212.5
[M+NH4]+ 412.36075 212.7
[M+K]+ 433.29009 200.1
[M-H]- 393.31965 206.0
[M+Na-2H]- 415.30160 207.0
[M]+ 394.32638 206.7
[M]- 394.32748 206.7
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