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 168.5
[M-H]- 281.12169 169.4
[M+NH4]+ 300.16279 181.1
[M+K]+ 321.09213 164.3
[M+H-H2O]+ 265.12623 159.4
[M+HCOO]- 327.12717 174.6
[M+CH3COO]- 341.14282 195.9
[M+Na-2H]- 303.10364 161.4
[M]+ 282.12842 159.9
[M]- 282.12952 159.9
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