CID 129626835

N-(1-methyl-5-allyl-5-propylidenebarbituryl)-nitroaminoguanidine

Structural Information

Molecular Formula
C12H17N7O5
SMILES
C/C(=N\N=C(/N)\N[N+](=O)[O-])/CC1(C(=O)NC(=O)N(C1=O)C)CC=C
InChI
InChI=1S/C12H17N7O5/c1-4-5-12(8(20)14-11(22)18(3)9(12)21)6-7(2)15-16-10(13)17-19(23)24/h4H,1,5-6H2,2-3H3,(H3,13,16,17)(H,14,20,22)/b15-7+
InChIKey
ZDTXNJDANPFCKW-VIZOYTHASA-N
Compound name
2-[(E)-1-(1-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propan-2-ylideneamino]-1-nitroguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12912 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13640 168.4
[M+Na]+ 362.11834 172.5
[M-H]- 338.12184 170.1
[M+NH4]+ 357.16294 179.4
[M+K]+ 378.09228 166.9
[M+H-H2O]+ 322.12638 165.5
[M+HCOO]- 384.12732 190.7
[M+CH3COO]- 398.14297 215.0
[M+Na-2H]- 360.10379 173.0
[M]+ 339.12857 162.9
[M]- 339.12967 162.9
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.