CID 45792133

Ethyl 4h,5h,6h,7h,8h-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

CCOC(=O)C1=NC2=C(S1)NCCCC2

InChI

InChI=1S/C10H14N2O2S/c1-2-14-10(13)9-12-7-5-3-4-6-11-8(7)15-9/h11H,2-6H2,1H3

InChIKey

ODLVDOFEZSYSGR-UHFFFAOYSA-N

Compound name

ethyl 5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.0776 Da
Monoisotopic Mass: 2.6
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]+	227.084876	148.0
[M+Na]+	249.066818	153.1
[M-H]-	225.070324	149.5
[M+NH4]+	244.111423	164.8
[M+K]+	265.040758	154.2
[M+H-H2O]+	209.074860	141.2
[M+HCOO]-	271.075801	160.0
[M+CH3COO]-	285.091451	158.4
[M+Na-2H]-	247.052266	148.4
[M]+	226.07705142	145.1
[M]-	226.07814858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.