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 182.2
[M+Na]+ 358.18112 183.7
[M-H]- 334.18462 187.9
[M+NH4]+ 353.22572 197.8
[M+K]+ 374.15506 181.1
[M+H-H2O]+ 318.18916 174.0
[M+HCOO]- 380.19010 196.4
[M+CH3COO]- 394.20575 212.8
[M+Na-2H]- 356.16657 182.0
[M]+ 335.19135 183.3
[M]- 335.19245 183.3
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.