CID 380347

102070-99-5

Structural Information

Molecular Formula
C15H19NO4S
SMILES
CN1CCC(CC1)(C(=O)OC)OC(=O)SC2=CC=CC=C2
InChI
InChI=1S/C15H19NO4S/c1-16-10-8-15(9-11-16,13(17)19-2)20-14(18)21-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKey
AFEAKHPNRXBSOT-UHFFFAOYSA-N
Compound name
methyl 1-methyl-4-phenylsulfanylcarbonyloxypiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11078 170.4
[M+Na]+ 332.09272 175.2
[M-H]- 308.09622 174.8
[M+NH4]+ 327.13732 185.8
[M+K]+ 348.06666 173.3
[M+H-H2O]+ 292.10076 163.0
[M+HCOO]- 354.10170 183.0
[M+CH3COO]- 368.11735 199.3
[M+Na-2H]- 330.07817 171.1
[M]+ 309.10295 172.1
[M]- 309.10405 172.1
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.