CID 9681336

4-(2-stearoylcarbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C32H45BrN2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C32H45BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(36)35-34-26-27-22-24-28(25-23-27)38-32(37)29-19-17-18-20-30(29)33/h17-20,22-26H,2-16,21H2,1H3,(H,35,36)/b34-26+
InChIKey
IPZZOGMCFXVTGQ-JJNGWGCYSA-N
Compound name
[4-[(E)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.26135 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.26863 243.2
[M+Na]+ 607.25057 244.9
[M-H]- 583.25407 249.7
[M+NH4]+ 602.29517 250.1
[M+K]+ 623.22451 230.4
[M+H-H2O]+ 567.25861 236.6
[M+HCOO]- 629.25955 261.0
[M+CH3COO]- 643.27520 258.1
[M+Na-2H]- 605.23602 239.8
[M]+ 584.26080 267.7
[M]- 584.26190 267.7
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.