CID 9578656

5-acetonyl-5-allylbarbituric acid 5-amidinohydrazone hydrochloride

Structural Information

Molecular Formula
C11H16N6O3
SMILES
C/C(=N\N=C(N)N)/CC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N6O3/c1-3-4-11(5-6(2)16-17-9(12)13)7(18)14-10(20)15-8(11)19/h3H,1,4-5H2,2H3,(H4,12,13,17)(H2,14,15,18,19,20)/b16-6+
InChIKey
LSTMILBQYSIMDR-OMCISZLKSA-N
Compound name
2-[(E)-1-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propan-2-ylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1284 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13568 161.8
[M+Na]+ 303.11762 166.8
[M-H]- 279.12112 161.5
[M+NH4]+ 298.16222 175.1
[M+K]+ 319.09156 163.9
[M+H-H2O]+ 263.12566 154.6
[M+HCOO]- 325.12660 181.3
[M+CH3COO]- 339.14225 208.9
[M+Na-2H]- 301.10307 162.8
[M]+ 280.12785 154.5
[M]- 280.12895 154.5
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

No patent data available for this compound.