CID 12551

Aminometradine

Structural Information

Molecular Formula
C9H13N3O2
SMILES
CCN1C(=O)C=C(N(C1=O)CC=C)N
InChI
InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3
InChIKey
NGXUUAFYUCOICP-UHFFFAOYSA-N
Compound name
6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2012
Patents

195.10077 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.10805 140.3
[M+Na]+ 218.08999 151.5
[M-H]- 194.09349 141.9
[M+NH4]+ 213.13459 157.5
[M+K]+ 234.06393 148.0
[M+H-H2O]+ 178.09803 133.3
[M+HCOO]- 240.09897 163.6
[M+CH3COO]- 254.11462 187.3
[M+Na-2H]- 216.07544 144.9
[M]+ 195.10022 141.8
[M]- 195.10132 141.8
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