CID 817312

6-tert-butylpyrimidine-2,4-diol

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(C)(C)C1=CC(=O)NC(=O)N1
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKey
BFWDTJWBVUGSOT-UHFFFAOYSA-N
Compound name
6-tert-butyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

168.08987 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 135.1
[M+Na]+ 191.079088 145.1
[M-H]- 167.082594 134.3
[M+NH4]+ 186.123693 152.3
[M+K]+ 207.053028 141.5
[M+H-H2O]+ 151.087130 129.4
[M+HCOO]- 213.088071 153.6
[M+CH3COO]- 227.103721 172.9
[M+Na-2H]- 189.064536 142.1
[M]+ 168.08932142 133.6
[M]- 168.09041858 133.6
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