CID 135434754

2-[benzyloxy(2-thienyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H14N2O5S
SMILES
C1=CC=C(C=C1)COC(C2=CC=CS2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N2O5S/c20-13-12(17(22)23)18-15(19-16(13)21)14(11-7-4-8-25-11)24-9-10-5-2-1-3-6-10/h1-8,14,20H,9H2,(H,22,23)(H,18,19,21)
InChIKey
MMWICAGNBPCYCU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[phenylmethoxy(thiophen-2-yl)methyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06235 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06963 178.9
[M+Na]+ 381.05157 186.1
[M-H]- 357.05507 183.1
[M+NH4]+ 376.09617 188.6
[M+K]+ 397.02551 180.6
[M+H-H2O]+ 341.05961 170.8
[M+HCOO]- 403.06055 191.8
[M+CH3COO]- 417.07620 203.1
[M+Na-2H]- 379.03702 177.6
[M]+ 358.06180 180.8
[M]- 358.06290 180.8
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.