CID 437348

Nsc 510233

Structural Information

Molecular Formula

C₁₄H₂₁NS

SMILES

C1CCN(CC1)CCCSC2=CC=CC=C2

InChI

InChI=1S/C14H21NS/c1-3-8-14(9-4-1)16-13-7-12-15-10-5-2-6-11-15/h1,3-4,8-9H,2,5-7,10-13H2

InChIKey

UHPFMXXJLCEDEC-UHFFFAOYSA-N

Compound name

1-(3-phenylsulfanylpropyl)piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.13947 Da
Monoisotopic Mass: 3.7
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]+	236.14675	153.6
[M+Na]+	258.12869	157.6
[M-H]-	234.13219	157.4
[M+NH4]+	253.17329	170.1
[M+K]+	274.10263	153.4
[M+H-H2O]+	218.13673	145.5
[M+HCOO]-	280.13767	167.4
[M+CH3COO]-	294.15332	189.5
[M+Na-2H]-	256.11414	155.6
[M]+	235.13892	151.2
[M]-	235.14002	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe