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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.05908 161.8
[M+Na]+ 303.04102 170.4
[M-H]- 279.04452 163.6
[M+NH4]+ 298.08562 181.3
[M+K]+ 319.01496 166.4
[M+H-H2O]+ 263.04906 157.4
[M+HCOO]- 325.05000 172.4
[M+CH3COO]- 339.06565 189.7
[M+Na-2H]- 301.02647 160.7
[M]+ 280.05125 160.7
[M]- 280.05235 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.