CID 59077

101911-99-3

Structural Information

Molecular Formula
C20H25NO3S
SMILES
CC(CN1CCCCC1)C(C2=CC=CS2)OC(=O)OC3=CC=CC=C3
InChI
InChI=1S/C20H25NO3S/c1-16(15-21-12-6-3-7-13-21)19(18-11-8-14-25-18)24-20(22)23-17-9-4-2-5-10-17/h2,4-5,8-11,14,16,19H,3,6-7,12-13,15H2,1H3
InChIKey
WHQRJCFQKTUCEN-UHFFFAOYSA-N
Compound name
(2-methyl-3-piperidin-1-yl-1-thiophen-2-ylpropyl) phenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.15552 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16280 187.3
[M+Na]+ 382.14474 189.1
[M-H]- 358.14824 194.2
[M+NH4]+ 377.18934 199.7
[M+K]+ 398.11868 186.1
[M+H-H2O]+ 342.15278 178.4
[M+HCOO]- 404.15372 199.2
[M+CH3COO]- 418.16937 209.4
[M+Na-2H]- 380.13019 183.3
[M]+ 359.15497 187.0
[M]- 359.15607 187.0
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.