CID 9621529

4-bromo-2-(2-(phenylacetyl)carbohydrazonoyl)phenyl 2-methylbenzoate

Structural Information

Molecular Formula
C23H19BrN2O3
SMILES
CC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C23H19BrN2O3/c1-16-7-5-6-10-20(16)23(28)29-21-12-11-19(24)14-18(21)15-25-26-22(27)13-17-8-3-2-4-9-17/h2-12,14-15H,13H2,1H3,(H,26,27)/b25-15+
InChIKey
DGPWRYOYPTVVNA-MFKUBSTISA-N
Compound name
[4-bromo-2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.05792 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06520 194.7
[M+Na]+ 473.04714 199.0
[M+NH4]+ 468.09174 197.9
[M+K]+ 489.02108 196.9
[M-H]- 449.05064 199.5
[M+Na-2H]- 471.03259 201.0
[M]+ 450.05737 195.5
[M]- 450.05847 195.5
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.