CID 508096

Schembl6792220

Structural Information

Molecular Formula
C18H13NO6S2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)CCC(=O)O
InChI
InChI=1S/C18H13NO6S2/c20-16(21)5-6-19-17(22)15(27-18(19)26)8-11-2-4-12(25-11)10-1-3-13-14(7-10)24-9-23-13/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKey
AXCJOMPUQXLRHY-UHFFFAOYSA-N
Compound name
3-[5-[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

403.01843 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.02571 192.6
[M+Na]+ 426.00765 202.5
[M-H]- 402.01115 204.0
[M+NH4]+ 421.05225 205.4
[M+K]+ 441.98159 201.0
[M+H-H2O]+ 386.01569 191.6
[M+HCOO]- 448.01663 201.8
[M+CH3COO]- 462.03228 203.5
[M+Na-2H]- 423.99310 187.4
[M]+ 403.01788 199.5
[M]- 403.01898 199.5
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

patents stripe