CID 135434613

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

Structural Information

Molecular Formula
C18H16N2O5S
SMILES
C1=CC=C(C=C1)COCCC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H16N2O5S/c21-14-13(18(23)24)19-16(20-17(14)22)15-12(7-9-26-15)6-8-25-10-11-4-2-1-3-5-11/h1-5,7,9,21H,6,8,10H2,(H,23,24)(H,19,20,22)
InChIKey
NIVRLJQPOLXSCA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(2-phenylmethoxyethyl)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08528 183.5
[M+Na]+ 395.06722 191.5
[M-H]- 371.07072 187.8
[M+NH4]+ 390.11182 193.0
[M+K]+ 411.04116 185.2
[M+H-H2O]+ 355.07526 175.2
[M+HCOO]- 417.07620 197.0
[M+CH3COO]- 431.09185 206.4
[M+Na-2H]- 393.05267 182.0
[M]+ 372.07745 186.7
[M]- 372.07855 186.7
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.