CID 9606549

477730-73-7

Structural Information

Molecular Formula
C20H15BrN4O4
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=NC=CN=C2)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C20H15BrN4O4/c1-28-18-9-13(11-24-25-19(26)16-12-22-7-8-23-16)5-6-17(18)29-20(27)14-3-2-4-15(21)10-14/h2-12H,1H3,(H,25,26)/b24-11+
InChIKey
MXGHKBPREXSENK-BHGWPJFGSA-N
Compound name
[2-methoxy-4-[(E)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.02768 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03496 192.1
[M+Na]+ 477.01690 200.2
[M-H]- 453.02040 202.4
[M+NH4]+ 472.06150 201.2
[M+K]+ 492.99084 188.9
[M+H-H2O]+ 437.02494 186.4
[M+HCOO]- 499.02588 213.0
[M+CH3COO]- 513.04153 230.1
[M+Na-2H]- 475.00235 197.7
[M]+ 454.02713 213.1
[M]- 454.02823 213.1
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.