CID 91679

Dimepiperate

Structural Information

Molecular Formula

C₁₅H₂₁NOS

SMILES

CC(C)(C1=CC=CC=C1)SC(=O)N2CCCCC2

InChI

InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3

InChIKey

BWUPSGJXXPATLU-UHFFFAOYSA-N

Compound name

S-(2-phenylpropan-2-yl) piperidine-1-carbothioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 23211
Patents: 263.1344 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.141676	162.2
[M+Na]+	286.123618	166.2
[M-H]-	262.127124	166.3
[M+NH4]+	281.168223	177.7
[M+K]+	302.097558	162.7
[M+H-H2O]+	246.131660	154.6
[M+HCOO]-	308.132601	173.6
[M+CH3COO]-	322.148251	193.5
[M+Na-2H]-	284.109066	163.5
[M]+	263.13385142	159.7
[M]-	263.13494858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe