CID 9676741

4-(2-((4-fluorophenoxy)acetyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C23H18BrFN2O5
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)COC2=CC=C(C=C2)F)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C23H18BrFN2O5/c1-30-21-11-15(5-10-20(21)32-23(29)16-3-2-4-17(24)12-16)13-26-27-22(28)14-31-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKey
YDSUTINVXVYIGD-LGJNPRDNSA-N
Compound name
[4-[(E)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.0383 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.04558 208.0
[M+Na]+ 523.02752 215.5
[M-H]- 499.03102 219.1
[M+NH4]+ 518.07212 217.8
[M+K]+ 539.00146 204.4
[M+H-H2O]+ 483.03556 201.7
[M+HCOO]- 545.03650 229.2
[M+CH3COO]- 559.05215 238.9
[M+Na-2H]- 521.01297 209.8
[M]+ 500.03775 229.5
[M]- 500.03885 229.5
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.