CID 135434619

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

Structural Information

Molecular Formula
C16H12N2O5S
SMILES
C1=CC=C(C=C1)COC2=CSC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H12N2O5S/c19-13-12(16(21)22)17-14(18-15(13)20)11-6-10(8-24-11)23-7-9-4-2-1-3-5-9/h1-6,8,19H,7H2,(H,21,22)(H,17,18,20)
InChIKey
CHSGMZJWOJPEQZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-(4-phenylmethoxythiophen-2-yl)-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05398 175.1
[M+Na]+ 367.03592 184.1
[M-H]- 343.03942 179.8
[M+NH4]+ 362.08052 185.8
[M+K]+ 383.00986 178.1
[M+H-H2O]+ 327.04396 167.3
[M+HCOO]- 389.04490 189.3
[M+CH3COO]- 403.06055 200.6
[M+Na-2H]- 365.02137 174.5
[M]+ 344.04615 177.7
[M]- 344.04725 177.7
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.