CID 85990655

Dtxsid401339163

Structural Information

Molecular Formula

C₈H₁₅N₃OS

SMILES

C1CC(=O)N(C1)CCCNC(=S)N

InChI

InChI=1S/C8H15N3OS/c9-8(13)10-4-2-6-11-5-1-3-7(11)12/h1-6H2,(H3,9,10,13)

InChIKey

WSJXXICHMHSQBQ-UHFFFAOYSA-N

Compound name

3-(2-oxopyrrolidin-1-yl)propylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 201.09358 Da
Monoisotopic Mass: -0.5
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]+	202.100856	145.2
[M+Na]+	224.082798	150.7
[M-H]-	200.086304	146.5
[M+NH4]+	219.127403	164.4
[M+K]+	240.056738	147.9
[M+H-H2O]+	184.090840	138.4
[M+HCOO]-	246.091781	162.2
[M+CH3COO]-	260.107431	186.3
[M+Na-2H]-	222.068246	144.4
[M]+	201.09303142	142.5
[M]-	201.09412858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe