CID 3003143

Chembl267235

Structural Information

Molecular Formula

C₁₇H₁₅N₃OS

SMILES

COC1=CC=CC=C1CNC(=S)C2=NC3=C(C=C2)C=NC=C3

InChI

InChI=1S/C17H15N3OS/c1-21-16-5-3-2-4-13(16)11-19-17(22)15-7-6-12-10-18-9-8-14(12)20-15/h2-10H,11H2,1H3,(H,19,22)

InChIKey

XJOUEZYSVKIOTN-UHFFFAOYSA-N

Compound name

N-[(2-methoxyphenyl)methyl]-1,6-naphthyridine-2-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 309.0936 Da
Monoisotopic Mass: 2.8
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]+	310.10088	169.3
[M+Na]+	332.08282	177.4
[M-H]-	308.08632	174.1
[M+NH4]+	327.12742	182.5
[M+K]+	348.05676	171.1
[M+H-H2O]+	292.09086	160.1
[M+HCOO]-	354.09180	185.2
[M+CH3COO]-	368.10745	179.8
[M+Na-2H]-	330.06827	174.6
[M]+	309.09305	171.5
[M]-	309.09415	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe