CID 3063648

1-(phenylthio)cyclohexanecarboxylic acid 3-(diethylamino)propyl ester oxalate

Structural Information

Molecular Formula
C20H31NO2S
SMILES
CCN(CC)CCCOC(=O)C1(CCCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C20H31NO2S/c1-3-21(4-2)16-11-17-23-19(22)20(14-9-6-10-15-20)24-18-12-7-5-8-13-18/h5,7-8,12-13H,3-4,6,9-11,14-17H2,1-2H3
InChIKey
IQTYVOQJKPZZCF-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 1-phenylsulfanylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.20755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.214826 186.4
[M+Na]+ 372.196768 187.5
[M-H]- 348.200274 192.0
[M+NH4]+ 367.241373 201.5
[M+K]+ 388.170708 184.6
[M+H-H2O]+ 332.204810 178.0
[M+HCOO]- 394.205751 200.4
[M+CH3COO]- 408.221401 215.7
[M+Na-2H]- 370.182216 185.7
[M]+ 349.20700142 187.9
[M]- 349.20809858 187.9
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.