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]+ 350.21483 186.4
[M+Na]+ 372.19677 187.5
[M-H]- 348.20027 192.0
[M+NH4]+ 367.24137 201.5
[M+K]+ 388.17071 184.6
[M+H-H2O]+ 332.20481 178.0
[M+HCOO]- 394.20575 200.4
[M+CH3COO]- 408.22140 215.7
[M+Na-2H]- 370.18222 185.7
[M]+ 349.20700 187.9
[M]- 349.20810 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.