CID 135434520

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

Structural Information

Molecular Formula
C14H15N3O6S
SMILES
CC(C)(C)OC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C14H15N3O6S/c1-14(2,3)23-13(22)15-6-4-5-24-9(6)10-16-7(12(20)21)8(18)11(19)17-10/h4-5,18H,1-3H3,(H,15,22)(H,20,21)(H,16,17,19)
InChIKey
YPFCYRYMJHYMDQ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07543 178.6
[M+Na]+ 376.05737 185.9
[M-H]- 352.06087 180.1
[M+NH4]+ 371.10197 188.9
[M+K]+ 392.03131 182.2
[M+H-H2O]+ 336.06541 171.9
[M+HCOO]- 398.06635 190.7
[M+CH3COO]- 412.08200 204.8
[M+Na-2H]- 374.04282 177.8
[M]+ 353.06760 181.5
[M]- 353.06870 181.5
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

No patent data available for this compound.