CID 6477017

Nsc382730

Structural Information

Molecular Formula
C20H13N7O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC\2=NC3=NN=C(N3/C2=C/C(=O)C4=CC(=CC=C4)[N+](=O)[O-])N
InChI
InChI=1S/C20H13N7O6/c21-19-23-24-20-22-15(9-17(28)11-3-1-5-13(7-11)26(30)31)16(25(19)20)10-18(29)12-4-2-6-14(8-12)27(32)33/h1-8,10H,9H2,(H2,21,23)/b16-10+
InChIKey
MWJQBGXOJKAMCA-MHWRWJLKSA-N
Compound name
2-[(5E)-3-amino-5-[2-(3-nitrophenyl)-2-oxoethylidene]imidazo[2,1-c][1,2,4]triazol-6-yl]-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.09274 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.10002 198.6
[M+Na]+ 470.08196 202.2
[M-H]- 446.08546 205.9
[M+NH4]+ 465.12656 202.8
[M+K]+ 486.05590 189.6
[M+H-H2O]+ 430.09000 196.1
[M+HCOO]- 492.09094 219.1
[M+CH3COO]- 506.10659 219.2
[M+Na-2H]- 468.06741 205.2
[M]+ 447.09219 195.9
[M]- 447.09329 195.9
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.