CID 9631912

4-bromo-2-(2-isonicotinoylcarbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C21H16BrN3O4
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=NC=C3
InChI
InChI=1S/C21H16BrN3O4/c1-28-18-5-2-15(3-6-18)21(27)29-19-7-4-17(22)12-16(19)13-24-25-20(26)14-8-10-23-11-9-14/h2-13H,1H3,(H,25,26)/b24-13+
InChIKey
XTEXTDBHROHJPH-ZMOGYAJESA-N
Compound name
[4-bromo-2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0324 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.039676 194.6
[M+Na]+ 476.021618 202.4
[M-H]- 452.025124 205.9
[M+NH4]+ 471.066223 205.0
[M+K]+ 491.995558 191.1
[M+H-H2O]+ 436.029660 189.3
[M+HCOO]- 498.030601 216.3
[M+CH3COO]- 512.046251 230.3
[M+Na-2H]- 474.007066 199.3
[M]+ 453.03185142 215.5
[M]- 453.03294858 215.5
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.