CID 3063646

1-(phenylthio)cyclohexanecarboxylic acid 2-(diethylamino)ethyl ester oxalate

Structural Information

Molecular Formula
C19H29NO2S
SMILES
CCN(CC)CCOC(=O)C1(CCCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C19H29NO2S/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)23-17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3
InChIKey
BDPDSJYWAMQVAA-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-phenylsulfanylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1919 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19918 180.9
[M+Na]+ 358.18112 190.1
[M+NH4]+ 353.22572 190.4
[M+K]+ 374.15506 179.0
[M-H]- 334.18462 185.3
[M+Na-2H]- 356.16657 188.4
[M]+ 335.19135 184.0
[M]- 335.19245 184.0
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.