CID 2797288

Mls000849744

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂S

SMILES

C1=CC=C(C=C1)CCNC(=S)NNC(=O)CCC2=CC=C(C=C2)O

InChI

InChI=1S/C18H21N3O2S/c22-16-9-6-15(7-10-16)8-11-17(23)20-21-18(24)19-13-12-14-4-2-1-3-5-14/h1-7,9-10,22H,8,11-13H2,(H,20,23)(H2,19,21,24)

InChIKey

PZPUEZPDYZUHBT-UHFFFAOYSA-N

Compound name

1-[3-(4-hydroxyphenyl)propanoylamino]-3-(2-phenylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 7
Patents: 343.13544 Da
Monoisotopic Mass: 3.0
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]+	344.142716	179.8
[M+Na]+	366.124658	182.6
[M-H]-	342.128164	184.0
[M+NH4]+	361.169263	191.5
[M+K]+	382.098598	176.7
[M+H-H2O]+	326.132700	170.9
[M+HCOO]-	388.133641	197.8
[M+CH3COO]-	402.149291	213.1
[M+Na-2H]-	364.110106	181.5
[M]+	343.13489142	178.6
[M]-	343.13598858	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe