CID 1201937

1094609-08-1

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/3\C(=O)N(C(=O)S3)CCN
InChI
InChI=1S/C13H12N2O4S/c14-3-4-15-12(16)11(20-13(15)17)6-8-1-2-9-10(5-8)19-7-18-9/h1-2,5-6H,3-4,7,14H2/b11-6+
InChIKey
ZAWGHGDNVXQOKU-IZZDOVSWSA-N
Compound name
(5E)-3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

292.0518 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.059076 164.7
[M+Na]+ 315.041018 174.0
[M-H]- 291.044524 172.6
[M+NH4]+ 310.085623 181.3
[M+K]+ 331.014958 171.9
[M+H-H2O]+ 275.049060 159.9
[M+HCOO]- 337.050001 180.5
[M+CH3COO]- 351.065651 177.0
[M+Na-2H]- 313.026466 164.1
[M]+ 292.05125142 167.5
[M]- 292.05234858 167.5
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.