CID 13654365

94723-86-1

Structural Information

Molecular Formula
C15H22O3S
SMILES
CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)O
InChI
InChI=1S/C15H22O3S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-19-9-10/h10-11,16H,2-9H2,1H3
InChIKey
CSALAITYIGZHHH-UHFFFAOYSA-N
Compound name
2-(1-hydroxybutylidene)-5-(thian-3-yl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

282.12897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13625 165.8
[M+Na]+ 305.11819 174.2
[M+NH4]+ 300.16279 173.2
[M+K]+ 321.09213 166.6
[M-H]- 281.12169 167.9
[M+Na-2H]- 303.10364 168.1
[M]+ 282.12842 167.7
[M]- 282.12952 167.7
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