CID 3008255

4-(benzyloxymethyl)-2-ethyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one

Structural Information

Molecular Formula
C22H22O2S2
SMILES
CCC1=C(C(C(=S)CC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C22H22O2S2/c1-2-18-20(23)13-21(25)19(15-24-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h3-12,19H,2,13-15H2,1H3
InChIKey
UNYDZZOINHKANO-UHFFFAOYSA-N
Compound name
2-ethyl-4-(phenylmethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1061 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11338 187.7
[M+Na]+ 405.09532 194.4
[M-H]- 381.09882 196.3
[M+NH4]+ 400.13992 200.1
[M+K]+ 421.06926 186.4
[M+H-H2O]+ 365.10336 179.1
[M+HCOO]- 427.10430 198.4
[M+CH3COO]- 441.11995 217.2
[M+Na-2H]- 403.08077 185.4
[M]+ 382.10555 190.1
[M]- 382.10665 190.1
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.