CID 135434477

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

Structural Information

Molecular Formula
C15H17N3O6S
SMILES
CC(C)(C)COC(=O)NC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C15H17N3O6S/c1-15(2,3)6-24-14(23)16-7-4-5-25-10(7)11-17-8(13(21)22)9(19)12(20)18-11/h4-5,19H,6H2,1-3H3,(H,16,23)(H,21,22)(H,17,18,20)
InChIKey
PFLPVRTZXGGOMB-UHFFFAOYSA-N
Compound name
2-[3-(2,2-dimethylpropoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09108 182.9
[M+Na]+ 390.07302 189.7
[M-H]- 366.07652 184.1
[M+NH4]+ 385.11762 192.6
[M+K]+ 406.04696 185.8
[M+H-H2O]+ 350.08106 176.0
[M+HCOO]- 412.08200 194.5
[M+CH3COO]- 426.09765 207.7
[M+Na-2H]- 388.05847 181.6
[M]+ 367.08325 186.0
[M]- 367.08435 186.0
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.