CID 135434642

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

Structural Information

Molecular Formula
C15H12N4O5S2
SMILES
C1=CSC(=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H12N4O5S2/c20-11-10(14(22)23)18-12(19-13(11)21)8-5-25-6-9(8)17-15(24)16-4-7-2-1-3-26-7/h1-3,5-6,20H,4H2,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKey
PDFZBJZSWFLDFH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(thiophen-2-ylmethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0249 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03218 183.8
[M+Na]+ 415.01412 192.1
[M-H]- 391.01762 189.0
[M+NH4]+ 410.05872 194.2
[M+K]+ 430.98806 185.6
[M+H-H2O]+ 375.02216 177.4
[M+HCOO]- 437.02310 196.4
[M+CH3COO]- 451.03875 211.2
[M+Na-2H]- 412.99957 182.4
[M]+ 392.02435 186.8
[M]- 392.02545 186.8
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.