CID 2725835

Mls000850679

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂S

SMILES

C1=CC=C(C=C1)CNC(=S)NCCNC(=O)CC2=CC=C(C=C2)O

InChI

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

InChIKey

IHUVFSJCCUOXHG-UHFFFAOYSA-N

Compound name

N-[2-(benzylcarbamothioylamino)ethyl]-2-(4-hydroxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 7
Patents: 343.13544 Da
Monoisotopic Mass: 2.0
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	179.4
[M+Na]+	366.124658	182.2
[M-H]-	342.128164	183.7
[M+NH4]+	361.169263	191.1
[M+K]+	382.098598	176.3
[M+H-H2O]+	326.132700	170.6
[M+HCOO]-	388.133641	197.4
[M+CH3COO]-	402.149291	213.8
[M+Na-2H]-	364.110106	181.2
[M]+	343.13489142	178.4
[M]-	343.13598858	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe