CID 9665443

4-bromo-2-(2-nonanoylcarbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C23H27BrN2O3
SMILES
CCCCCCCCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C23H27BrN2O3/c1-2-3-4-5-6-10-13-22(27)26-25-17-19-16-20(24)14-15-21(19)29-23(28)18-11-8-7-9-12-18/h7-9,11-12,14-17H,2-6,10,13H2,1H3,(H,26,27)/b25-17+
InChIKey
DSKSRTAJEHUCDN-KOEQRZSOSA-N
Compound name
[4-bromo-2-[(E)-(nonanoylhydrazinylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1205 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.127776 204.2
[M+Na]+ 481.109718 209.9
[M-H]- 457.113224 212.7
[M+NH4]+ 476.154323 216.2
[M+K]+ 497.083658 197.2
[M+H-H2O]+ 441.117760 199.4
[M+HCOO]- 503.118701 225.1
[M+CH3COO]- 517.134351 233.8
[M+Na-2H]- 479.095166 205.5
[M]+ 458.11995142 226.1
[M]- 458.12104858 226.1
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.