CID 508087

Schembl6790407

Structural Information

Molecular Formula
C19H13NO4S3
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)CCC(=O)O
InChI
InChI=1S/C19H13NO4S3/c21-17(22)7-8-20-18(23)16(27-19(20)25)10-12-5-6-13(24-12)15-9-11-3-1-2-4-14(11)26-15/h1-6,9-10H,7-8H2,(H,21,22)
InChIKey
JIBSYMDTKWSGDS-UHFFFAOYSA-N
Compound name
3-[5-[[5-(1-benzothiophen-2-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

415.00067 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.00795 197.8
[M+Na]+ 437.98989 209.8
[M-H]- 413.99339 207.8
[M+NH4]+ 433.03449 213.2
[M+K]+ 453.96383 203.7
[M+H-H2O]+ 397.99793 196.2
[M+HCOO]- 459.99887 205.2
[M+CH3COO]- 474.01452 208.3
[M+Na-2H]- 435.97534 192.3
[M]+ 415.00012 204.1
[M]- 415.00122 204.1
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