CID 9637827

2-(2-stearoylcarbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C32H45ClN2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N/N=C/C1=CC=CC=C1OC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C32H45ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(36)35-34-26-28-19-17-18-20-30(28)38-32(37)27-22-24-29(33)25-23-27/h17-20,22-26H,2-16,21H2,1H3,(H,35,36)/b34-26+
InChIKey
AVJBXEPEVLRUQM-JJNGWGCYSA-N
Compound name
[2-[(E)-(octadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.3119 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.31918 242.4
[M+Na]+ 563.30112 242.5
[M-H]- 539.30462 247.1
[M+NH4]+ 558.34572 248.1
[M+K]+ 579.27506 234.7
[M+H-H2O]+ 523.30916 231.2
[M+HCOO]- 585.31010 258.7
[M+CH3COO]- 599.32575 256.6
[M+Na-2H]- 561.28657 237.8
[M]+ 540.31135 251.9
[M]- 540.31245 251.9
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.