CID 9634199

4-bromo-2-(2-(1-naphthylacetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C27H21BrN2O3
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H21BrN2O3/c1-18-6-4-10-21(14-18)27(32)33-25-13-12-23(28)15-22(25)17-29-30-26(31)16-20-9-5-8-19-7-2-3-11-24(19)20/h2-15,17H,16H2,1H3,(H,30,31)/b29-17+
InChIKey
ARMDSJJQIPCZLE-STBIYBPSSA-N
Compound name
[4-bromo-2-[(E)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.07355 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.08083 214.4
[M+Na]+ 523.06277 221.4
[M-H]- 499.06627 227.0
[M+NH4]+ 518.10737 225.0
[M+K]+ 539.03671 209.1
[M+H-H2O]+ 483.07081 209.0
[M+HCOO]- 545.07175 234.4
[M+CH3COO]- 559.08740 241.3
[M+Na-2H]- 521.04822 217.3
[M]+ 500.07300 234.0
[M]- 500.07410 234.0
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.