CID 2761141

4-(4-pyrimidin-4-yl-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C14H10N4O2
SMILES
C1=CC(=CC=C1C(=O)O)N2C=C(C=N2)C3=NC=NC=C3
InChI
InChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)
InChIKey
ZENWSHQQUNJIGA-UHFFFAOYSA-N
Compound name
4-(4-pyrimidin-4-ylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

266.08038 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08766 158.5
[M+Na]+ 289.06960 167.5
[M-H]- 265.07310 162.4
[M+NH4]+ 284.11420 169.9
[M+K]+ 305.04354 162.3
[M+H-H2O]+ 249.07764 147.9
[M+HCOO]- 311.07858 177.6
[M+CH3COO]- 325.09423 169.5
[M+Na-2H]- 287.05505 163.1
[M]+ 266.07983 158.1
[M]- 266.08093 158.1
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

patents stripe