CID 9622989

3-(2-dodecanoylcarbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C26H33ClN2O3
SMILES
CCCCCCCCCCCC(=O)N/N=C/C1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C26H33ClN2O3/c1-2-3-4-5-6-7-8-9-10-14-25(30)29-28-20-21-12-11-13-24(19-21)32-26(31)22-15-17-23(27)18-16-22/h11-13,15-20H,2-10,14H2,1H3,(H,29,30)/b28-20+
InChIKey
NDAIFOJZSQGUBY-VFCFBJKWSA-N
Compound name
[3-[(E)-(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.21796 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22524 216.3
[M+Na]+ 479.20718 219.1
[M-H]- 455.21068 222.3
[M+NH4]+ 474.25178 225.6
[M+K]+ 495.18112 212.6
[M+H-H2O]+ 439.21522 206.4
[M+HCOO]- 501.21616 234.8
[M+CH3COO]- 515.23181 239.3
[M+Na-2H]- 477.19263 214.8
[M]+ 456.21741 223.8
[M]- 456.21851 223.8
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.