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]+ 454.03968 194.6
[M+Na]+ 476.02162 202.4
[M-H]- 452.02512 205.9
[M+NH4]+ 471.06622 205.0
[M+K]+ 491.99556 191.1
[M+H-H2O]+ 436.02966 189.3
[M+HCOO]- 498.03060 216.3
[M+CH3COO]- 512.04625 230.3
[M+Na-2H]- 474.00707 199.3
[M]+ 453.03185 215.5
[M]- 453.03295 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.