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 185.1
[M+Na]+ 372.19677 194.2
[M+NH4]+ 367.24137 194.5
[M+K]+ 388.17071 182.8
[M-H]- 348.20027 189.5
[M+Na-2H]- 370.18222 192.5
[M]+ 349.20700 188.2
[M]- 349.20810 188.2
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.