CID 16727911

Chembl211316

Structural Information

Molecular Formula

C₈H₁₁N₃O₂S

SMILES

COCCCNC1=C(C(=O)NS1)C#N

InChI

InChI=1S/C8H11N3O2S/c1-13-4-2-3-10-8-6(5-9)7(12)11-14-8/h10H,2-4H2,1H3,(H,11,12)

InChIKey

QNTRTBOLYCXTBK-UHFFFAOYSA-N

Compound name

5-(3-methoxypropylamino)-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 213.0572 Da
Monoisotopic Mass: 0.7
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]+	214.064476	146.6
[M+Na]+	236.046418	156.9
[M-H]-	212.049924	148.2
[M+NH4]+	231.091023	163.7
[M+K]+	252.020358	154.1
[M+H-H2O]+	196.054460	133.6
[M+HCOO]-	258.055401	162.2
[M+CH3COO]-	272.071051	195.9
[M+Na-2H]-	234.031866	148.2
[M]+	213.05665142	144.4
[M]-	213.05774858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe