CID 508118

Schembl6791401

Structural Information

Molecular Formula
C19H11NO5S2
SMILES
C1=COC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C19H11NO5S2/c21-17-16(10-13-7-8-15(25-13)14-2-1-9-24-14)27-19(26)20(17)12-5-3-11(4-6-12)18(22)23/h1-10H,(H,22,23)
InChIKey
RKWBABVTVZEDHS-UHFFFAOYSA-N
Compound name
4-[5-[[5-(furan-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

397.00787 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.01515 192.7
[M+Na]+ 419.99709 204.5
[M-H]- 396.00059 207.0
[M+NH4]+ 415.04169 206.1
[M+K]+ 435.97103 200.9
[M+H-H2O]+ 380.00513 189.9
[M+HCOO]- 442.00607 206.4
[M+CH3COO]- 456.02172 204.7
[M+Na-2H]- 417.98254 186.6
[M]+ 397.00732 199.3
[M]- 397.00842 199.3
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