CID 9578660

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

Structural Information

Molecular Formula
C17H25N7O5
SMILES
C/C(=N\N=C(\N)/N[N+](=O)[O-])/CC1(C(=O)NC(=O)N(C1=O)C2CCCCC2)CC=C
InChI
InChI=1S/C17H25N7O5/c1-3-9-17(10-11(2)20-21-15(18)22-24(28)29)13(25)19-16(27)23(14(17)26)12-7-5-4-6-8-12/h3,12H,1,4-10H2,2H3,(H3,18,21,22)(H,19,25,27)/b20-11+
InChIKey
XTKRNOOWHNBEIR-RGVLZGJSSA-N
Compound name
2-[(E)-1-(1-cyclohexyl-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

407.1917 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19898 187.7
[M+Na]+ 430.18092 191.2
[M+NH4]+ 425.22552 190.3
[M+K]+ 446.15486 190.0
[M-H]- 406.18442 189.0
[M+Na-2H]- 428.16637 188.9
[M]+ 407.19115 187.4
[M]- 407.19225 187.4
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.