CID 135876318

1170850-14-2

Structural Information

Molecular Formula
C13H16N4O3
SMILES
CC1=CC(=O)NC(=N1)N2C(=C(C(=N2)C)CCC(=O)O)C
InChI
InChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)
InChIKey
RVWRVGMQONRECI-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.12225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12953 163.6
[M+Na]+ 299.11147 174.3
[M-H]- 275.11497 163.9
[M+NH4]+ 294.15607 175.4
[M+K]+ 315.08541 169.3
[M+H-H2O]+ 259.11951 155.1
[M+HCOO]- 321.12045 180.7
[M+CH3COO]- 335.13610 196.7
[M+Na-2H]- 297.09692 163.7
[M]+ 276.12170 165.7
[M]- 276.12280 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.