CID 508104

Schembl6791506

Structural Information

Molecular Formula
C15H11NO3S4
SMILES
C1=CSC(=C1)C2=CC=C(S2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C15H11NO3S4/c17-13(18)5-6-16-14(19)12(23-15(16)20)8-9-3-4-11(22-9)10-2-1-7-21-10/h1-4,7-8H,5-6H2,(H,17,18)
InChIKey
HERNJLYVVFINQH-UHFFFAOYSA-N
Compound name
3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

380.9622 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.96948 191.2
[M+Na]+ 403.95142 202.9
[M-H]- 379.95492 198.3
[M+NH4]+ 398.99602 207.4
[M+K]+ 419.92536 194.1
[M+H-H2O]+ 363.95946 188.7
[M+HCOO]- 425.96040 194.1
[M+CH3COO]- 439.97605 200.6
[M+Na-2H]- 401.93687 184.5
[M]+ 380.96165 193.1
[M]- 380.96275 193.1
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