CID 135434674

5,6-dihydroxy-2-(4-{[(2-pyrazolylethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H14N6O5S
SMILES
C1=CN(N=C1)CCNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H14N6O5S/c22-11-10(14(24)25)19-12(20-13(11)23)8-6-27-7-9(8)18-15(26)16-3-5-21-4-1-2-17-21/h1-2,4,6-7,22H,3,5H2,(H,24,25)(H2,16,18,26)(H,19,20,23)
InChIKey
WOAHLTOLODUERT-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(2-pyrazol-1-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.07465 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08193 183.4
[M+Na]+ 413.06387 191.4
[M-H]- 389.06737 187.0
[M+NH4]+ 408.10847 190.8
[M+K]+ 429.03781 186.1
[M+H-H2O]+ 373.07191 175.0
[M+HCOO]- 435.07285 198.8
[M+CH3COO]- 449.08850 212.9
[M+Na-2H]- 411.04932 182.7
[M]+ 390.07410 186.1
[M]- 390.07520 186.1
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.