CID 11009900

Chembl4282164

Structural Information

Molecular Formula

C₈H₁₄N₂O₂S₂

SMILES

CCCN1CN(C(=S)SC1)CC(=O)O

InChI

InChI=1S/C8H14N2O2S2/c1-2-3-9-5-10(4-7(11)12)8(13)14-6-9/h2-6H2,1H3,(H,11,12)

InChIKey

IISOAIXPVCMWNZ-UHFFFAOYSA-N

Compound name

2-(5-propyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 234.04967 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]+	235.05695	147.9
[M+Na]+	257.03889	154.1
[M-H]-	233.04239	146.5
[M+NH4]+	252.08349	163.0
[M+K]+	273.01283	149.7
[M+H-H2O]+	217.04693	141.6
[M+HCOO]-	279.04787	153.2
[M+CH3COO]-	293.06352	186.3
[M+Na-2H]-	255.02434	145.5
[M]+	234.04912	146.9
[M]-	234.05022	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.