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]+ 257.128476 159.8
[M+Na]+ 279.110418 167.8
[M-H]- 255.113924 162.9
[M+NH4]+ 274.155023 173.4
[M+K]+ 295.084358 163.9
[M+H-H2O]+ 239.118460 151.6
[M+HCOO]- 301.119401 177.6
[M+CH3COO]- 315.135051 193.9
[M+Na-2H]- 277.095866 165.1
[M]+ 256.12065142 160.1
[M]- 256.12174858 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.