CID 3025520

103829-05-6

Structural Information

Molecular Formula
C18H11BrN6O7
SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)OC3=NN=C(C=C3)Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H11BrN6O7/c19-15-7-8-16(23-22-15)32-14-6-5-10(9-13(14)25(30)31)20-18(27)21-17(26)11-3-1-2-4-12(11)24(28)29/h1-9H,(H2,20,21,26,27)
InChIKey
RKCPDUBDBRNKMD-UHFFFAOYSA-N
Compound name
N-[[4-(6-bromopyridazin-3-yl)oxy-3-nitrophenyl]carbamoyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

501.98727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.99455 196.0
[M+Na]+ 524.97649 199.4
[M-H]- 500.97999 204.8
[M+NH4]+ 520.02109 200.0
[M+K]+ 540.95043 181.4
[M+H-H2O]+ 484.98453 197.0
[M+HCOO]- 546.98547 216.0
[M+CH3COO]- 561.00112 224.0
[M+Na-2H]- 522.96194 205.7
[M]+ 501.98672 211.1
[M]- 501.98782 211.1
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

patents stripe