CID 51060392

4-bromo-2-(2-((4-fluorophenoxy)acetyl)carbohydrazonoyl)phenyl 2-methylbenzoate

Structural Information

Molecular Formula
C23H18BrFN2O4
SMILES
CC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)COC3=CC=C(C=C3)F
InChI
InChI=1S/C23H18BrFN2O4/c1-15-4-2-3-5-20(15)23(29)31-21-11-6-17(24)12-16(21)13-26-27-22(28)14-30-19-9-7-18(25)8-10-19/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKey
INIMDKQPIAANHE-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.0434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.05068 206.1
[M+Na]+ 507.03262 213.9
[M-H]- 483.03612 217.2
[M+NH4]+ 502.07722 216.7
[M+K]+ 523.00656 202.1
[M+H-H2O]+ 467.04066 200.1
[M+HCOO]- 529.04160 227.1
[M+CH3COO]- 543.05725 236.9
[M+Na-2H]- 505.01807 207.7
[M]+ 484.04285 226.4
[M]- 484.04395 226.4
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.