CID 3008265

4-cyclohexene-1,3-dione, 6-[(cyclohexylmethoxy)methyl]-4-ethyl-5-(phenylthio)-

Structural Information

Molecular Formula
C22H28O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COCC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C22H28O3S/c1-2-18-20(23)13-21(24)19(15-25-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKey
XKZYSZDRNBUOPI-UHFFFAOYSA-N
Compound name
6-(cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.1759 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.18318 189.6
[M+Na]+ 395.16512 192.9
[M-H]- 371.16862 197.5
[M+NH4]+ 390.20972 201.8
[M+K]+ 411.13906 187.5
[M+H-H2O]+ 355.17316 180.5
[M+HCOO]- 417.17410 201.4
[M+CH3COO]- 431.18975 216.4
[M+Na-2H]- 393.15057 185.9
[M]+ 372.17535 188.4
[M]- 372.17645 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.