CID 3000732

Alpha-(6-hydroxy-2-mercapto-4-pyrimidylamino)-n-5-oxo-1-phenyl-2-pyrazolin-3-yl)acetamide

Structural Information

Molecular Formula
C15H14N6O3S
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)CNC3=CC(=O)NC(=S)N3
InChI
InChI=1S/C15H14N6O3S/c22-12-6-10(18-15(25)19-12)16-8-13(23)17-11-7-14(24)21(20-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,20,23)(H3,16,18,19,22,25)
InChIKey
NFHGPTATRQAIHY-UHFFFAOYSA-N
Compound name
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0848 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09208 180.3
[M+Na]+ 381.07402 188.6
[M-H]- 357.07752 183.5
[M+NH4]+ 376.11862 187.9
[M+K]+ 397.04796 180.6
[M+H-H2O]+ 341.08206 170.9
[M+HCOO]- 403.08300 194.2
[M+CH3COO]- 417.09865 188.7
[M+Na-2H]- 379.05947 180.9
[M]+ 358.08425 178.2
[M]- 358.08535 178.2
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.