CID 3063650

1-(phenylthio)cyclohexanecarboxylic acid 2-morpholinoethyl ester oxalate

Structural Information

Molecular Formula
C19H27NO3S
SMILES
C1CCC(CC1)(C(=O)OCCN2CCOCC2)SC3=CC=CC=C3
InChI
InChI=1S/C19H27NO3S/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)24-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
InChIKey
BCOWKGCRIZQPLA-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 1-phenylsulfanylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.17117 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17845 183.1
[M+Na]+ 372.16039 183.8
[M-H]- 348.16389 189.2
[M+NH4]+ 367.20499 194.4
[M+K]+ 388.13433 181.6
[M+H-H2O]+ 332.16843 173.5
[M+HCOO]- 394.16937 191.4
[M+CH3COO]- 408.18502 206.4
[M+Na-2H]- 370.14584 183.4
[M]+ 349.17062 179.2
[M]- 349.17172 179.2
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.