CID 16776719

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethyl-1h-pyrazol-4-yl]acetic acid

Structural Information

Molecular Formula
C13H16N4O2
SMILES
CC1=CC(=NC(=N1)N2C(=C(C(=N2)C)CC(=O)O)C)C
InChI
InChI=1S/C13H16N4O2/c1-7-5-8(2)15-13(14-7)17-10(4)11(6-12(18)19)9(3)16-17/h5H,6H2,1-4H3,(H,18,19)
InChIKey
QOIUFWBNBTVFLB-UHFFFAOYSA-N
Compound name
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.134596 160.6
[M+Na]+ 283.116538 171.7
[M-H]- 259.120044 162.3
[M+NH4]+ 278.161143 174.0
[M+K]+ 299.090478 167.6
[M+H-H2O]+ 243.124580 151.9
[M+HCOO]- 305.125521 178.8
[M+CH3COO]- 319.141171 197.5
[M+Na-2H]- 281.101986 161.2
[M]+ 260.12677142 163.9
[M]- 260.12786858 163.9
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.