CID 5272270

1-[4-(2-aminothiazol-4-yl)phenyl]-3-(1-propylbutyl)urea

Structural Information

Molecular Formula

C₁₇H₂₄N₄OS

SMILES

CCCC(CCC)NC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N

InChI

InChI=1S/C17H24N4OS/c1-3-5-13(6-4-2)19-17(22)20-14-9-7-12(8-10-14)15-11-23-16(18)21-15/h7-11,13H,3-6H2,1-2H3,(H2,18,21)(H2,19,20,22)

InChIKey

ZXHNSWCODHEWTO-UHFFFAOYSA-N

Compound name

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-heptan-4-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.16708 Da
Monoisotopic Mass: 3.8
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]+	333.174356	179.3
[M+Na]+	355.156298	183.8
[M-H]-	331.159804	184.0
[M+NH4]+	350.200903	193.0
[M+K]+	371.130238	178.9
[M+H-H2O]+	315.164340	170.4
[M+HCOO]-	377.165281	197.7
[M+CH3COO]-	391.180931	215.5
[M+Na-2H]-	353.141746	177.8
[M]+	332.16653142	180.0
[M]-	332.16762858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.