CID 167732642

Sodium 2-(2-hydroxypropan-2-yl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC(C)(C1=NC=C(C=N1)C(=O)O)O
InChI
InChI=1S/C8H10N2O3/c1-8(2,13)7-9-3-5(4-10-7)6(11)12/h3-4,13H,1-2H3,(H,11,12)
InChIKey
OOALOQCHDCCZPP-UHFFFAOYSA-N
Compound name
2-(2-hydroxypropan-2-yl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

182.06914 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 138.1
[M+Na]+ 205.058358 146.3
[M-H]- 181.061864 136.8
[M+NH4]+ 200.102963 154.0
[M+K]+ 221.032298 144.5
[M+H-H2O]+ 165.066400 131.9
[M+HCOO]- 227.067341 155.6
[M+CH3COO]- 241.082991 176.1
[M+Na-2H]- 203.043806 144.7
[M]+ 182.06859142 137.7
[M]- 182.06968858 137.7
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