CID 6484120

876715-59-2

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC(C)CC1=CC(=NC(=O)N1)C(=O)O
InChI
InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
WDIFSCKLWBVBLR-UHFFFAOYSA-N
Compound name
6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

196.0848 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 140.9
[M+Na]+ 219.074018 149.3
[M-H]- 195.077524 139.7
[M+NH4]+ 214.118623 156.4
[M+K]+ 235.047958 146.6
[M+H-H2O]+ 179.082060 134.3
[M+HCOO]- 241.083001 158.9
[M+CH3COO]- 255.098651 180.2
[M+Na-2H]- 217.059466 144.3
[M]+ 196.08425142 140.5
[M]- 196.08534858 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe