CID 9621219

4-(2-benzoylcarbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C22H17BrN2O4
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=CC=C2)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C22H17BrN2O4/c1-28-20-12-15(14-24-25-21(26)16-6-3-2-4-7-16)10-11-19(20)29-22(27)17-8-5-9-18(23)13-17/h2-14H,1H3,(H,25,26)/b24-14+
InChIKey
JROLHELYZPUDGL-ZVHZXABRSA-N
Compound name
[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.03717 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04445 197.1
[M+Na]+ 475.02639 204.6
[M-H]- 451.02989 209.5
[M+NH4]+ 470.07099 208.8
[M+K]+ 491.00033 193.4
[M+H-H2O]+ 435.03443 192.3
[M+HCOO]- 497.03537 219.6
[M+CH3COO]- 511.05102 230.6
[M+Na-2H]- 473.01184 200.8
[M]+ 452.03662 217.8
[M]- 452.03772 217.8
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.