CID 387159

Nsc680673

Structural Information

Molecular Formula
C12H12N4O4
SMILES
C1CCC2=C(C1)C(=O)N(N2)C3=NC=C(C(=O)N3)C(=O)O
InChI
InChI=1S/C12H12N4O4/c17-9-7(11(19)20)5-13-12(14-9)16-10(18)6-3-1-2-4-8(6)15-16/h5,15H,1-4H2,(H,19,20)(H,13,14,17)
InChIKey
NIBDQHFWTFEATL-UHFFFAOYSA-N
Compound name
6-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.08585 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 160.7
[M+Na]+ 299.07507 169.8
[M-H]- 275.07857 159.9
[M+NH4]+ 294.11967 171.9
[M+K]+ 315.04901 164.0
[M+H-H2O]+ 259.08311 152.2
[M+HCOO]- 321.08405 173.7
[M+CH3COO]- 335.09970 170.2
[M+Na-2H]- 297.06052 162.7
[M]+ 276.08530 157.0
[M]- 276.08640 157.0
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.