CID 508128

Schembl6795859

Structural Information

Molecular Formula
C20H13N3O5S2
SMILES
COC1=NN=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H13N3O5S2/c1-27-17-9-7-14(21-22-17)15-8-6-13(28-15)10-16-18(24)23(20(29)30-16)12-4-2-11(3-5-12)19(25)26/h2-10H,1H3,(H,25,26)
InChIKey
CRQCRYCCEXEOGW-UHFFFAOYSA-N
Compound name
4-[5-[[5-(6-methoxypyridazin-3-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

439.02966 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03694 200.7
[M+Na]+ 462.01888 211.1
[M-H]- 438.02238 210.8
[M+NH4]+ 457.06348 208.8
[M+K]+ 477.99282 205.3
[M+H-H2O]+ 422.02692 194.3
[M+HCOO]- 484.02786 209.7
[M+CH3COO]- 498.04351 210.0
[M+Na-2H]- 460.00433 194.5
[M]+ 439.02911 205.5
[M]- 439.03021 205.5
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