CID 15101101

134136-00-8

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

CCOC(=O)C1CCC2=C(C1)SC(=N2)N

InChI

InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h6H,2-5H2,1H3,(H2,11,12)

InChIKey

SEWZIOVTGXEYEZ-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 226.0776 Da
Monoisotopic Mass: 1.6
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	148.6
[M+Na]+	249.066818	156.1
[M-H]-	225.070324	151.3
[M+NH4]+	244.111423	168.6
[M+K]+	265.040758	153.5
[M+H-H2O]+	209.074860	142.7
[M+HCOO]-	271.075801	164.2
[M+CH3COO]-	285.091451	188.7
[M+Na-2H]-	247.052266	149.2
[M]+	226.07705142	149.2
[M]-	226.07814858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe