CID 508106

Schembl6791359

Structural Information

Molecular Formula
C19H13NO3S3
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(S2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C19H13NO3S3/c21-17(22)10-11-20-18(23)16(26-19(20)24)12-15-9-8-14(25-15)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,21,22)
InChIKey
OTUNDPZQJSLSPW-UHFFFAOYSA-N
Compound name
3-[4-oxo-5-[[5-(2-phenylethynyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

399.00577 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.01305 209.3
[M+Na]+ 421.99499 221.3
[M-H]- 397.99849 214.9
[M+NH4]+ 417.03959 221.8
[M+K]+ 437.96893 211.7
[M+H-H2O]+ 382.00303 198.6
[M+HCOO]- 444.00397 209.9
[M+CH3COO]- 458.01962 216.1
[M+Na-2H]- 419.98044 200.8
[M]+ 399.00522 205.4
[M]- 399.00632 205.4
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