CID 453092

4869-46-9

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CN1C=C(C(=O)N(C1=O)C)C=O
InChI
InChI=1S/C7H8N2O3/c1-8-3-5(4-10)6(11)9(2)7(8)12/h3-4H,1-2H3
InChIKey
KGJFRZOATIXYPW-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

168.0535 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 127.7
[M+Na]+ 191.04272 140.6
[M-H]- 167.04622 130.2
[M+NH4]+ 186.08732 146.6
[M+K]+ 207.01666 138.6
[M+H-H2O]+ 151.05076 121.4
[M+HCOO]- 213.05170 151.6
[M+CH3COO]- 227.06735 179.1
[M+Na-2H]- 189.02817 134.3
[M]+ 168.05295 131.8
[M]- 168.05405 131.8
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