CID 51060773

4-br-2-(2-(((4-f-benzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C24H19BrFN3O4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CNC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C24H19BrFN3O4/c1-15-2-4-17(5-3-15)24(32)33-21-11-8-19(25)12-18(21)13-28-29-22(30)14-27-23(31)16-6-9-20(26)10-7-16/h2-13H,14H2,1H3,(H,27,31)(H,29,30)/b28-13+
InChIKey
OTMFSAZMXPBFNI-XODNFHPESA-N
Compound name
[4-bromo-2-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0543 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.06158 212.1
[M+Na]+ 534.04352 218.4
[M-H]- 510.04702 222.9
[M+NH4]+ 529.08812 221.1
[M+K]+ 550.01746 206.4
[M+H-H2O]+ 494.05156 205.4
[M+HCOO]- 556.05250 232.9
[M+CH3COO]- 570.06815 244.2
[M+Na-2H]- 532.02897 212.7
[M]+ 511.05375 230.6
[M]- 511.05485 230.6
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.