CID 485140

Chembl275686

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₂

SMILES

CC(C)OC1=CC=CC=C1NC(=O)NC2=NC3=C(C=C2)C=NC=C3

InChI

InChI=1S/C18H18N4O2/c1-12(2)24-16-6-4-3-5-15(16)21-18(23)22-17-8-7-13-11-19-10-9-14(13)20-17/h3-12H,1-2H3,(H2,20,21,22,23)

InChIKey

SUSAJNWKHZFVCV-UHFFFAOYSA-N

Compound name

1-(1,6-naphthyridin-2-yl)-3-(2-propan-2-yloxyphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 322.14297 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]+	323.15025	174.9
[M+Na]+	345.13219	180.8
[M-H]-	321.13569	179.6
[M+NH4]+	340.17679	186.3
[M+K]+	361.10613	176.5
[M+H-H2O]+	305.14023	164.5
[M+HCOO]-	367.14117	195.6
[M+CH3COO]-	381.15682	213.1
[M+Na-2H]-	343.11764	181.7
[M]+	322.14242	175.2
[M]-	322.14352	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe