CID 9639614

4-(2-palmitoylcarbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C30H41BrN2O3
SMILES
CCCCCCCCCCCCCCCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C30H41BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(34)33-32-24-25-20-22-26(23-21-25)36-30(35)27-17-15-16-18-28(27)31/h15-18,20-24H,2-14,19H2,1H3,(H,33,34)/b32-24+
InChIKey
LLLHEGUGWAJGHP-FEZSWGLMSA-N
Compound name
[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.23004 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23732 234.7
[M+Na]+ 579.21926 237.3
[M-H]- 555.22276 241.7
[M+NH4]+ 574.26386 242.7
[M+K]+ 595.19320 223.2
[M+H-H2O]+ 539.22730 228.5
[M+HCOO]- 601.22824 253.2
[M+CH3COO]- 615.24389 252.8
[M+Na-2H]- 577.20471 232.3
[M]+ 556.22949 258.6
[M]- 556.23059 258.6
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.