CID 135457997

Nsc668296

Structural Information

Molecular Formula

C₁₅H₂₁N₃OS

SMILES

C/C(=N\NC(=S)N1CCCCCC1)/C2=CC=CC=C2O

InChI

InChI=1S/C15H21N3OS/c1-12(13-8-4-5-9-14(13)19)16-17-15(20)18-10-6-2-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3,(H,17,20)/b16-12+

InChIKey

QSLSNWJKCXWVEE-FOWTUZBSSA-N

Compound name

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]azepane-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.14053 Da
Monoisotopic Mass: 2.9
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]+	292.147806	168.7
[M+Na]+	314.129748	169.4
[M-H]-	290.133254	173.6
[M+NH4]+	309.174353	181.1
[M+K]+	330.103688	170.7
[M+H-H2O]+	274.137790	160.1
[M+HCOO]-	336.138731	181.9
[M+CH3COO]-	350.154381	204.0
[M+Na-2H]-	312.115196	168.0
[M]+	291.13998142	161.0
[M]-	291.14107858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.