CID 3008288

4-cyclohexene-1,3-dione, 5-[(3,5-dimethylphenyl)thio]-4-ethyl-6-[(phenylmethoxy)methyl]-

Structural Information

Molecular Formula
C24H26O3S
SMILES
CCC1=C(C(C(=O)CC1=O)COCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C24H26O3S/c1-4-20-22(25)13-23(26)21(15-27-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKey
CRBIAVCPTUVYPZ-UHFFFAOYSA-N
Compound name
5-(3,5-dimethylphenyl)sulfanyl-4-ethyl-6-(phenylmethoxymethyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.16028 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16756 194.8
[M+Na]+ 417.14950 202.0
[M-H]- 393.15300 204.3
[M+NH4]+ 412.19410 206.9
[M+K]+ 433.12344 195.7
[M+H-H2O]+ 377.15754 185.5
[M+HCOO]- 439.15848 210.1
[M+CH3COO]- 453.17413 223.6
[M+Na-2H]- 415.13495 191.5
[M]+ 394.15973 199.2
[M]- 394.16083 199.2
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.