CID 54710957

80653-76-5

Structural Information

Molecular Formula
C12H7N3O3S
SMILES
C1=CN=CC=C1C2=NC(=CS2)C3=C(C(=O)NC3=O)O
InChI
InChI=1S/C12H7N3O3S/c16-9-8(10(17)15-11(9)18)7-5-19-12(14-7)6-1-3-13-4-2-6/h1-5H,(H2,15,16,17,18)
InChIKey
BDWBDLQAZWMUJE-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.0208 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02808 158.7
[M+Na]+ 296.01002 170.1
[M-H]- 272.01352 164.2
[M+NH4]+ 291.05462 174.0
[M+K]+ 311.98396 164.6
[M+H-H2O]+ 256.01806 151.8
[M+HCOO]- 318.01900 174.8
[M+CH3COO]- 332.03465 170.9
[M+Na-2H]- 293.99547 157.1
[M]+ 273.02025 159.8
[M]- 273.02135 159.8
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