CID 482056

Schembl2556167

Structural Information

Molecular Formula

C₁₇H₁₆N₄OS

SMILES

C1=CC=C(C=C1)CCNC(=O)NC2=NC(=CS2)C3=CC=NC=C3

InChI

InChI=1S/C17H16N4OS/c22-16(19-11-6-13-4-2-1-3-5-13)21-17-20-15(12-23-17)14-7-9-18-10-8-14/h1-5,7-10,12H,6,11H2,(H2,19,20,21,22)

InChIKey

MLRYTAMVJDLBKI-UHFFFAOYSA-N

Compound name

1-(2-phenylethyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 324.1045 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]+	325.11178	172.4
[M+Na]+	347.09372	179.0
[M-H]-	323.09722	179.8
[M+NH4]+	342.13832	185.2
[M+K]+	363.06766	173.0
[M+H-H2O]+	307.10176	162.7
[M+HCOO]-	369.10270	192.0
[M+CH3COO]-	383.11835	182.8
[M+Na-2H]-	345.07917	175.7
[M]+	324.10395	173.2
[M]-	324.10505	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe