CID 3003816

Nsc89369

Structural Information

Molecular Formula

C₁₇H₂₁N₃S

SMILES

C1CCCN(CC1)NC(=S)NC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C17H21N3S/c21-17(19-20-12-5-1-2-6-13-20)18-16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11H,1-2,5-6,12-13H2,(H2,18,19,21)

InChIKey

AHGWUAQHOHOQAR-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-3-naphthalen-1-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 299.14563 Da
Monoisotopic Mass: 3.5
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]+	300.15291	169.6
[M+Na]+	322.13485	171.6
[M-H]-	298.13835	175.3
[M+NH4]+	317.17945	182.9
[M+K]+	338.10879	170.9
[M+H-H2O]+	282.14289	161.7
[M+HCOO]-	344.14383	183.0
[M+CH3COO]-	358.15948	178.0
[M+Na-2H]-	320.12030	172.4
[M]+	299.14508	161.8
[M]-	299.14618	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.