CID 51060302

4-bromo-2-(2-((4-butylphenoxy)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate

Structural Information

Molecular Formula
C28H29BrN2O5
SMILES
CCCCC1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C28H29BrN2O5/c1-3-5-6-20-7-12-25(13-8-20)35-19-27(32)31-30-18-22-17-23(29)11-16-26(22)36-28(33)21-9-14-24(15-10-21)34-4-2/h7-18H,3-6,19H2,1-2H3,(H,31,32)/b30-18+
InChIKey
MGFBZOLAQNIQQY-UXHLAJHPSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.126 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.13328 225.7
[M+Na]+ 575.11522 230.8
[M-H]- 551.11872 237.0
[M+NH4]+ 570.15982 233.4
[M+K]+ 591.08916 219.4
[M+H-H2O]+ 535.12326 219.2
[M+HCOO]- 597.12420 246.1
[M+CH3COO]- 611.13985 249.9
[M+Na-2H]- 573.10067 225.6
[M]+ 552.12545 249.5
[M]- 552.12655 249.5
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.