CID 3008254

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

Structural Information

Molecular Formula

C₂₂H₂₈O₂S₂

SMILES

CCC1=C(C(C(=S)CC1=O)COCC2CCCCC2)SC3=CC=CC=C3

InChI

InChI=1S/C22H28O2S2/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/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3

InChIKey

ALILEFDVYPRQHG-UHFFFAOYSA-N

Compound name

4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 388.15308 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	389.160356	189.9
[M+Na]+	411.142298	193.5
[M-H]-	387.145804	197.2
[M+NH4]+	406.186903	201.9
[M+K]+	427.116238	186.2
[M+H-H2O]+	371.150340	181.5
[M+HCOO]-	433.151281	196.4
[M+CH3COO]-	447.166931	218.3
[M+Na-2H]-	409.127746	185.2
[M]+	388.15253142	188.4
[M]-	388.15362858	188.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.