CID 135433590

Schembl3838801

Structural Information

Molecular Formula
C17H12N2O4S
SMILES
C1=CC=C(C=C1)/C=C/C2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H12N2O4S/c20-13-12(17(22)23)18-15(19-16(13)21)14-11(8-9-24-14)7-6-10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)/b7-6+
InChIKey
GOFNHWWKHYTDEB-VOTSOKGWSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(E)-2-phenylethenyl]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

340.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05908 176.7
[M+Na]+ 363.04102 185.9
[M-H]- 339.04452 181.2
[M+NH4]+ 358.08562 187.6
[M+K]+ 379.01496 178.4
[M+H-H2O]+ 323.04906 168.9
[M+HCOO]- 385.05000 190.5
[M+CH3COO]- 399.06565 186.5
[M+Na-2H]- 361.02647 175.3
[M]+ 340.05125 177.4
[M]- 340.05235 177.4
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