CID 9634746

4-br-2-(2-((4-fluoroanilino)(oxo)ac)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C23H17BrFN3O5
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)F
InChI
InChI=1S/C23H17BrFN3O5/c1-32-19-9-2-14(3-10-19)23(31)33-20-11-4-16(24)12-15(20)13-26-28-22(30)21(29)27-18-7-5-17(25)6-8-18/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKey
SJLUNUZFNRGIMT-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.03357 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.04085 209.7
[M+Na]+ 536.02279 216.2
[M-H]- 512.02629 220.8
[M+NH4]+ 531.06739 218.6
[M+K]+ 551.99673 205.2
[M+H-H2O]+ 496.03083 202.9
[M+HCOO]- 558.03177 231.0
[M+CH3COO]- 572.04742 243.0
[M+Na-2H]- 534.00824 211.1
[M]+ 513.03302 229.1
[M]- 513.03412 229.1
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.