CID 135484939

Nsc689529

Structural Information

Molecular Formula

C₁₄H₁₉N₃O₂S

SMILES

COC1=CC(=C(C=C1)O)/C=N/NC(=S)N2CCCCC2

InChI

InChI=1S/C14H19N3O2S/c1-19-12-5-6-13(18)11(9-12)10-15-16-14(20)17-7-3-2-4-8-17/h5-6,9-10,18H,2-4,7-8H2,1H3,(H,16,20)/b15-10+

InChIKey

ZZLKTDDOQDUTNM-XNTDXEJSSA-N

Compound name

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.1198 Da
Monoisotopic Mass: 2.2
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]+	294.127076	166.6
[M+Na]+	316.109018	170.7
[M-H]-	292.112524	171.0
[M+NH4]+	311.153623	180.4
[M+K]+	332.082958	166.5
[M+H-H2O]+	276.117060	158.1
[M+HCOO]-	338.118001	182.0
[M+CH3COO]-	352.133651	203.0
[M+Na-2H]-	314.094466	167.7
[M]+	293.11925142	164.1
[M]-	293.12034858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.