CID 3085388

1-butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Structural Information

Molecular Formula
C14H22OS
SMILES
CC1=C(C(CC=C1)(C)C)C(=O)CC(C)SC
InChI
InChI=1S/C14H22OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h6-7,11H,8-9H2,1-5H3
InChIKey
SEZROPXYXHHZFK-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

238.13913 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.14641 156.7
[M+Na]+ 261.12835 167.8
[M+NH4]+ 256.17295 166.7
[M+K]+ 277.10229 157.7
[M-H]- 237.13185 158.8
[M+Na-2H]- 259.11380 162.5
[M]+ 238.13858 159.6
[M]- 238.13968 159.6
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