CID 135434433

2-[3-((2e)-3-phenylprop-2-enoylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N3O5S
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13N3O5S/c22-12(7-6-10-4-2-1-3-5-10)19-11-8-9-27-15(11)16-20-13(18(25)26)14(23)17(24)21-16/h1-9,23H,(H,19,22)(H,25,26)(H,20,21,24)/b7-6+
InChIKey
RNPXMJZSFVNTOS-VOTSOKGWSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06488 186.3
[M+Na]+ 406.04682 193.5
[M-H]- 382.05032 190.6
[M+NH4]+ 401.09142 194.7
[M+K]+ 422.02076 186.7
[M+H-H2O]+ 366.05486 178.0
[M+HCOO]- 428.05580 200.0
[M+CH3COO]- 442.07145 210.2
[M+Na-2H]- 404.03227 184.6
[M]+ 383.05705 186.6
[M]- 383.05815 186.6
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

No patent data available for this compound.