CID 135434610

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

Structural Information

Molecular Formula
C16H13N3O4S
SMILES
C1=CC=C(C=C1)CNC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H13N3O4S/c20-12-11(16(22)23)18-14(19-15(12)21)13-10(6-7-24-13)17-8-9-4-2-1-3-5-9/h1-7,17,20H,8H2,(H,22,23)(H,18,19,21)
InChIKey
FKRDZRQFPKQDDI-UHFFFAOYSA-N
Compound name
2-[3-(benzylamino)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

343.06268 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06996 175.2
[M+Na]+ 366.05190 183.4
[M-H]- 342.05540 179.7
[M+NH4]+ 361.09650 185.6
[M+K]+ 382.02584 176.7
[M+H-H2O]+ 326.05994 167.1
[M+HCOO]- 388.06088 190.2
[M+CH3COO]- 402.07653 184.8
[M+Na-2H]- 364.03735 175.3
[M]+ 343.06213 175.7
[M]- 343.06323 175.7
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.