CID 16226861

923148-42-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

C1CC2=C(C=CS2)C3(C1)C(=O)N(C(=O)N3)CC(=O)O

InChI

InChI=1S/C12H12N2O4S/c15-9(16)6-14-10(17)12(13-11(14)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H,13,18)(H,15,16)

InChIKey

ZPPSATLMFXJHQU-UHFFFAOYSA-N

Compound name

2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.0518 Da
Monoisotopic Mass: 0.7
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]+	281.059076	161.8
[M+Na]+	303.041018	170.4
[M-H]-	279.044524	163.6
[M+NH4]+	298.085623	181.3
[M+K]+	319.014958	166.4
[M+H-H2O]+	263.049060	157.4
[M+HCOO]-	325.050001	172.4
[M+CH3COO]-	339.065651	189.7
[M+Na-2H]-	301.026466	160.7
[M]+	280.05125142	160.7
[M]-	280.05234858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.