CID 135434671

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

Structural Information

Molecular Formula
C16H13N5O5S
SMILES
C1=CC(=CN=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H13N5O5S/c22-12-11(15(24)25)20-13(21-14(12)23)9-6-27-7-10(9)19-16(26)18-5-8-2-1-3-17-4-8/h1-4,6-7,22H,5H2,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKey
OQSVTHZPDVKECL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(pyridin-3-ylmethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.06375 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07103 183.7
[M+Na]+ 410.05297 190.6
[M-H]- 386.05647 187.2
[M+NH4]+ 405.09757 190.4
[M+K]+ 426.02691 184.6
[M+H-H2O]+ 370.06101 174.8
[M+HCOO]- 432.06195 197.8
[M+CH3COO]- 446.07760 213.4
[M+Na-2H]- 408.03842 184.3
[M]+ 387.06320 184.0
[M]- 387.06430 184.0
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.