CID 2813872

Maybridge4_001514

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃S

SMILES

C1COCCN1C2=CC=CC=C2NC(=S)NC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C19H21N3O3S/c26-19(20-14-5-6-17-18(13-14)25-12-11-24-17)21-15-3-1-2-4-16(15)22-7-9-23-10-8-22/h1-6,13H,7-12H2,(H2,20,21,26)

InChIKey

NTPUASXHSADLSR-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-morpholin-4-ylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 371.13037 Da
Monoisotopic Mass: 2.5
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]+	372.137646	184.7
[M+Na]+	394.119588	187.8
[M-H]-	370.123094	194.0
[M+NH4]+	389.164193	191.5
[M+K]+	410.093528	186.1
[M+H-H2O]+	354.127630	174.9
[M+HCOO]-	416.128571	194.6
[M+CH3COO]-	430.144221	192.7
[M+Na-2H]-	392.105036	189.1
[M]+	371.12982142	181.4
[M]-	371.13091858	181.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.