CID 14639236

Potassium 4-tert-butyl-2-phenylpyrimidine-5-carboxylate

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CC(C)(C)C1=NC(=NC=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H16N2O2/c1-15(2,3)12-11(14(18)19)9-16-13(17-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,18,19)
InChIKey
IYZVVZVPLSBROU-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-phenylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12848 159.8
[M+Na]+ 279.11042 167.8
[M-H]- 255.11392 162.9
[M+NH4]+ 274.15502 173.4
[M+K]+ 295.08436 163.9
[M+H-H2O]+ 239.11846 151.6
[M+HCOO]- 301.11940 177.7
[M+CH3COO]- 315.13505 193.9
[M+Na-2H]- 277.09587 165.1
[M]+ 256.12065 160.1
[M]- 256.12175 160.1
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

No patent data available for this compound.