CID 45054978

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

Structural Information

Molecular Formula
C23H19BrN2O4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C23H19BrN2O4/c1-16-7-9-17(10-8-16)23(28)30-21-12-11-19(24)13-18(21)14-25-26-22(27)15-29-20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,26,27)/b25-14+
InChIKey
HQYBAYVTSXZYBP-AFUMVMLFSA-N
Compound name
[4-bromo-2-[(E)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.05283 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.060106 201.6
[M+Na]+ 489.042048 208.6
[M-H]- 465.045554 213.8
[M+NH4]+ 484.086653 212.7
[M+K]+ 505.015988 197.2
[M+H-H2O]+ 449.050090 196.5
[M+HCOO]- 511.051031 223.7
[M+CH3COO]- 525.066681 233.3
[M+Na-2H]- 487.027496 204.7
[M]+ 466.05228142 222.5
[M]- 466.05337858 222.5
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.