CID 3003145

Chembl9547

Structural Information

Molecular Formula

C₁₉H₁₉N₃OS

SMILES

CC(C)OC1=CC=CC=C1CNC(=S)C2=NC3=C(C=C2)C=NC=C3

InChI

InChI=1S/C19H19N3OS/c1-13(2)23-18-6-4-3-5-15(18)12-21-19(24)17-8-7-14-11-20-10-9-16(14)22-17/h3-11,13H,12H2,1-2H3,(H,21,24)

InChIKey

AHFWEJMDNGPXGO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 337.12488 Da
Monoisotopic Mass: 3.6
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]+	338.13216	178.1
[M+Na]+	360.11410	184.9
[M-H]-	336.11760	182.5
[M+NH4]+	355.15870	190.0
[M+K]+	376.08804	178.7
[M+H-H2O]+	320.12214	168.6
[M+HCOO]-	382.12308	192.3
[M+CH3COO]-	396.13873	187.5
[M+Na-2H]-	358.09955	181.4
[M]+	337.12433	180.4
[M]-	337.12543	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe