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
3
Annotation Hits

0
References

365
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 202.3
[M+Na]+ 417.31615 203.0
[M-H]- 393.31965 203.0
[M+NH4]+ 412.36075 216.3
[M+K]+ 433.29009 198.1
[M+H-H2O]+ 377.32419 195.3
[M+HCOO]- 439.32513 211.6
[M+CH3COO]- 453.34078 228.0
[M+Na-2H]- 415.30160 195.4
[M]+ 394.32638 207.9
[M]- 394.32748 207.9
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