CID 11447815

Hie-124

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

CCOC(=O)C1=CSC2=NC(=O)CCCN12

InChI

InChI=1S/C10H12N2O3S/c1-2-15-9(14)7-6-16-10-11-8(13)4-3-5-12(7)10/h6H,2-5H2,1H3

InChIKey

UXGPDPNGDCOQBY-UHFFFAOYSA-N

Compound name

ethyl 8-oxo-6,7-dihydro-5H-[1,3]thiazolo[3,2-a][1,3]diazepine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 240.05687 Da
Monoisotopic Mass: 0.8
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]+	241.06415	149.6
[M+Na]+	263.04609	156.0
[M-H]-	239.04959	152.8
[M+NH4]+	258.09069	166.6
[M+K]+	279.02003	158.0
[M+H-H2O]+	223.05413	142.8
[M+HCOO]-	285.05507	163.4
[M+CH3COO]-	299.07072	189.8
[M+Na-2H]-	261.03154	150.0
[M]+	240.05632	149.5
[M]-	240.05742	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe