CID 135434485

5,6-dihydroxy-2-[3-(isobutoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H15N3O6S
SMILES
CC(C)COC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C14H15N3O6S/c1-6(2)5-23-14(22)15-7-3-4-24-10(7)11-16-8(13(20)21)9(18)12(19)17-11/h3-4,6,18H,5H2,1-2H3,(H,15,22)(H,20,21)(H,16,17,19)
InChIKey
OAYUQBPXSNVOBG-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-(2-methylpropoxycarbonylamino)thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.06815 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07543 177.2
[M+Na]+ 376.05737 183.8
[M-H]- 352.06087 178.4
[M+NH4]+ 371.10197 187.2
[M+K]+ 392.03131 180.1
[M+H-H2O]+ 336.06541 169.8
[M+HCOO]- 398.06635 189.7
[M+CH3COO]- 412.08200 206.0
[M+Na-2H]- 374.04282 174.1
[M]+ 353.06760 180.1
[M]- 353.06870 180.1
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.