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

15
Patents

266.08038 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.087656 158.5
[M+Na]+ 289.069598 167.5
[M-H]- 265.073104 162.4
[M+NH4]+ 284.114203 169.9
[M+K]+ 305.043538 162.3
[M+H-H2O]+ 249.077640 147.9
[M+HCOO]- 311.078581 177.6
[M+CH3COO]- 325.094231 169.5
[M+Na-2H]- 287.055046 163.1
[M]+ 266.07983142 158.1
[M]- 266.08092858 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