CID 9688126

765310-52-9

Structural Information

Molecular Formula
C19H12BrClN4O3
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=NC=CN=C3)Cl
InChI
InChI=1S/C19H12BrClN4O3/c20-14-3-6-17(28-19(27)12-1-4-15(21)5-2-12)13(9-14)10-24-25-18(26)16-11-22-7-8-23-16/h1-11H,(H,25,26)/b24-10+
InChIKey
MUFWHKLINLXKLR-YSURURNPSA-N
Compound name
[4-bromo-2-[(E)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.97812 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.98540 190.2
[M+Na]+ 480.96734 200.2
[M-H]- 456.97084 200.6
[M+NH4]+ 476.01194 200.4
[M+K]+ 496.94128 186.8
[M+H-H2O]+ 440.97538 185.6
[M+HCOO]- 502.97632 207.0
[M+CH3COO]- 516.99197 228.5
[M+Na-2H]- 478.95279 196.0
[M]+ 457.97757 212.1
[M]- 457.97867 212.1
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

No patent data available for this compound.