CID 9570993

2-furancarboxaldehyde, 5-nitro-, (4-(3,4,5,6,7,8-hexahydro-6,8-dimethyl-3,5,7-trioxopyrimido(5,4-e)-1,2,4-triazin-4a(2h)-yl)phenyl)hydrazone

Structural Information

Molecular Formula
C18H16N8O6
SMILES
CN1C2=NNC(=O)NC2(C(=O)N(C1=O)C)C3=CC=C(C=C3)N/N=C/C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C18H16N8O6/c1-24-14-18(20-16(28)23-22-14,15(27)25(2)17(24)29)10-3-5-11(6-4-10)21-19-9-12-7-8-13(32-12)26(30)31/h3-9,21H,1-2H3,(H2,20,23,28)/b19-9+
InChIKey
XTVJOYDGTCAPEX-DJKKODMXSA-N
Compound name
6,8-dimethyl-4a-[4-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]phenyl]-2,4-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1193 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12658 198.1
[M+Na]+ 463.10852 203.9
[M-H]- 439.11202 202.7
[M+NH4]+ 458.15312 201.1
[M+K]+ 479.08246 195.1
[M+H-H2O]+ 423.11656 191.1
[M+HCOO]- 485.11750 212.0
[M+CH3COO]- 499.13315 225.9
[M+Na-2H]- 461.09397 204.7
[M]+ 440.11875 193.9
[M]- 440.11985 193.9
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.