CID 380615

Nsc666290

Structural Information

Molecular Formula
C11H12N4O5
SMILES
CC1=C(C(=O)N(N1)C2=NC=C(C(=O)N2)C(=O)O)CCO
InChI
InChI=1S/C11H12N4O5/c1-5-6(2-3-16)9(18)15(14-5)11-12-4-7(10(19)20)8(17)13-11/h4,14,16H,2-3H2,1H3,(H,19,20)(H,12,13,17)
InChIKey
YQXWPQBDEPAWFL-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08078 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08806 160.8
[M+Na]+ 303.07000 171.1
[M-H]- 279.07350 158.8
[M+NH4]+ 298.11460 170.7
[M+K]+ 319.04394 165.7
[M+H-H2O]+ 263.07804 152.8
[M+HCOO]- 325.07898 175.9
[M+CH3COO]- 339.09463 190.4
[M+Na-2H]- 301.05545 161.1
[M]+ 280.08023 160.6
[M]- 280.08133 160.6
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.