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 152.9
[M+Na]+ 261.12835 159.6
[M-H]- 237.13185 156.5
[M+NH4]+ 256.17295 173.6
[M+K]+ 277.10229 157.1
[M+H-H2O]+ 221.13639 148.0
[M+HCOO]- 283.13733 167.4
[M+CH3COO]- 297.15298 195.2
[M+Na-2H]- 259.11380 152.4
[M]+ 238.13858 156.1
[M]- 238.13968 156.1
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