CID 3008261

2-cyclohexen-1-one, 2-(1-methylethyl)-4-[(phenylmethoxy)methyl]-3-(phenylthio)-5-thioxo-

Structural Information

Molecular Formula
C23H24O2S2
SMILES
CC(C)C1=C(C(C(=S)CC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C23H24O2S2/c1-16(2)22-20(24)13-21(26)19(15-25-14-17-9-5-3-6-10-17)23(22)27-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3
InChIKey
NEOQTNULSGYCSG-UHFFFAOYSA-N
Compound name
4-(phenylmethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.12177 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12905 191.6
[M+Na]+ 419.11099 197.4
[M-H]- 395.11449 200.0
[M+NH4]+ 414.15559 203.3
[M+K]+ 435.08493 189.7
[M+H-H2O]+ 379.11903 182.9
[M+HCOO]- 441.11997 200.8
[M+CH3COO]- 455.13562 220.9
[M+Na-2H]- 417.09644 188.0
[M]+ 396.12122 193.8
[M]- 396.12232 193.8
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

No patent data available for this compound.