CID 6240836

624725-46-8

Structural Information

Molecular Formula
C18H14N8O7
SMILES
CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])/C(=N\NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])/C
InChI
InChI=1S/C18H14N8O7/c1-10(17-11(2)23(22-20-17)13-4-3-5-14(8-13)24(28)29)19-21-18(27)12-6-15(25(30)31)9-16(7-12)26(32)33/h3-9H,1-2H3,(H,21,27)/b19-10-
InChIKey
BEIYDVNPDUJWGB-GRSHGNNSSA-N
Compound name
N-[(Z)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.09854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10582 199.2
[M+Na]+ 477.08776 199.4
[M-H]- 453.09126 206.7
[M+NH4]+ 472.13236 201.1
[M+K]+ 493.06170 185.0
[M+H-H2O]+ 437.09580 199.4
[M+HCOO]- 499.09674 221.4
[M+CH3COO]- 513.11239 220.2
[M+Na-2H]- 475.07321 209.0
[M]+ 454.09799 193.4
[M]- 454.09909 193.4
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.