CID 21263177

Schembl12050324

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₃S

SMILES

CCOC(=O)CCCCC1C2C(CS1)NC(=O)N2

InChI

InChI=1S/C12H20N2O3S/c1-2-17-10(15)6-4-3-5-9-11-8(7-18-9)13-12(16)14-11/h8-9,11H,2-7H2,1H3,(H2,13,14,16)

InChIKey

MUWLFTBNWPHSDF-UHFFFAOYSA-N

Compound name

ethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 272.11948 Da
Monoisotopic Mass: 1.0
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]+	273.126756	165.6
[M+Na]+	295.108698	171.3
[M-H]-	271.112204	164.1
[M+NH4]+	290.153303	183.1
[M+K]+	311.082638	167.7
[M+H-H2O]+	255.116740	160.0
[M+HCOO]-	317.117681	175.6
[M+CH3COO]-	331.133331	190.2
[M+Na-2H]-	293.094146	161.3
[M]+	272.11893142	165.6
[M]-	272.12002858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe