CID 9633285

4-bromo-2-(2-dodecanoylcarbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C26H32BrClN2O3
SMILES
CCCCCCCCCCCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C26H32BrClN2O3/c1-2-3-4-5-6-7-8-9-10-15-25(31)30-29-19-20-18-21(27)16-17-24(20)33-26(32)22-13-11-12-14-23(22)28/h11-14,16-19H,2-10,15H2,1H3,(H,30,31)/b29-19+
InChIKey
NZLZICLCMXZLPA-VUTHCHCSSA-N
Compound name
[4-bromo-2-[(E)-(dodecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1285 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.13578 222.9
[M+Na]+ 557.11772 229.3
[M-H]- 533.12122 231.2
[M+NH4]+ 552.16232 233.3
[M+K]+ 573.09166 214.2
[M+H-H2O]+ 517.12576 218.6
[M+HCOO]- 579.12670 238.6
[M+CH3COO]- 593.14235 246.2
[M+Na-2H]- 555.10317 221.7
[M]+ 534.12795 248.4
[M]- 534.12905 248.4
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.