CID 3008256

4-(benzyloxymethyl)-3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-5-thioxo-cyclohex-2-en-1-one

Structural Information

Molecular Formula
C24H26O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C24H26O2S2/c1-4-20-22(25)13-23(27)21(15-26-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKey
GTQVUYKFBGWPPP-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.13742 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14470 195.0
[M+Na]+ 433.12664 202.2
[M-H]- 409.13014 203.8
[M+NH4]+ 428.17124 206.7
[M+K]+ 449.10058 193.9
[M+H-H2O]+ 393.13468 186.2
[M+HCOO]- 455.13562 204.8
[M+CH3COO]- 469.15127 225.4
[M+Na-2H]- 431.11209 190.6
[M]+ 410.13687 198.8
[M]- 410.13797 198.8
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.