CID 9578658

N-(1-methyl-5-allyl-5-propylidenebarbituryl)aminoguanidine hydrochloride

Structural Information

Molecular Formula
C12H18N6O3
SMILES
C/C(=N\N=C(N)N)/CC1(C(=O)NC(=O)N(C1=O)C)CC=C
InChI
InChI=1S/C12H18N6O3/c1-4-5-12(6-7(2)16-17-10(13)14)8(19)15-11(21)18(3)9(12)20/h4H,1,5-6H2,2-3H3,(H4,13,14,17)(H,15,19,21)/b16-7+
InChIKey
CKVLOCNGPVKZAH-FRKPEAEDSA-N
Compound name
2-[(E)-1-(1-methyl-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

294.14404 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15132 165.5
[M+Na]+ 317.13326 171.5
[M-H]- 293.13676 166.9
[M+NH4]+ 312.17786 179.3
[M+K]+ 333.10720 169.2
[M+H-H2O]+ 277.14130 158.4
[M+HCOO]- 339.14224 186.3
[M+CH3COO]- 353.15789 215.4
[M+Na-2H]- 315.11871 166.0
[M]+ 294.14349 160.9
[M]- 294.14459 160.9
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.