CID 3008260

4-(ethoxymethyl)-2-isopropyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one

Structural Information

Molecular Formula
C18H22O2S2
SMILES
CCOCC1C(=S)CC(=O)C(=C1SC2=CC=CC=C2)C(C)C
InChI
InChI=1S/C18H22O2S2/c1-4-20-11-14-16(21)10-15(19)17(12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKey
PXOIEJBTQRGFKG-UHFFFAOYSA-N
Compound name
4-(ethoxymethyl)-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

334.1061 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11338 174.3
[M+Na]+ 357.09532 180.7
[M-H]- 333.09882 180.1
[M+NH4]+ 352.13992 189.0
[M+K]+ 373.06926 174.5
[M+H-H2O]+ 317.10336 167.1
[M+HCOO]- 379.10430 183.4
[M+CH3COO]- 393.11995 210.5
[M+Na-2H]- 355.08077 170.4
[M]+ 334.10555 177.4
[M]- 334.10665 177.4
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.