CID 51060157

4-bromo-2-(2-tetradecanoylcarbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C29H39BrN2O3
SMILES
CCCCCCCCCCCCCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C29H39BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-28(33)32-31-22-25-21-26(30)19-20-27(25)35-29(34)24-17-15-23(2)16-18-24/h15-22H,3-14H2,1-2H3,(H,32,33)/b31-22+
InChIKey
REMGBAKUJLYLRE-DFKUXCBWSA-N
Compound name
[4-bromo-2-[(E)-(tetradecanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2144 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22168 230.5
[M+Na]+ 565.20362 234.3
[M-H]- 541.20712 238.0
[M+NH4]+ 560.24822 239.3
[M+K]+ 581.17756 220.5
[M+H-H2O]+ 525.21166 224.6
[M+HCOO]- 587.21260 249.2
[M+CH3COO]- 601.22825 251.3
[M+Na-2H]- 563.18907 227.9
[M]+ 542.21385 254.4
[M]- 542.21495 254.4
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.