CID 44116799

1019108-35-0

Structural Information

Molecular Formula

C₉H₁₂N₂O₂S

SMILES

CCOC(=O)C1CCC2=C1N=C(S2)N

InChI

InChI=1S/C9H12N2O2S/c1-2-13-8(12)5-3-4-6-7(5)11-9(10)14-6/h5H,2-4H2,1H3,(H2,10,11)

InChIKey

WPXJXXKAEGZYSK-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 212.06195 Da
Monoisotopic Mass: 1.3
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]+	213.069226	146.2
[M+Na]+	235.051168	155.3
[M-H]-	211.054674	149.8
[M+NH4]+	230.095773	168.8
[M+K]+	251.025108	153.3
[M+H-H2O]+	195.059210	141.1
[M+HCOO]-	257.060151	164.4
[M+CH3COO]-	271.075801	185.7
[M+Na-2H]-	233.036616	145.8
[M]+	212.06140142	148.8
[M]-	212.06249858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe