CID 45055320

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

Structural Information

Molecular Formula
C27H27BrN2O4
SMILES
CCCCC1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3C
InChI
InChI=1S/C27H27BrN2O4/c1-3-4-8-20-10-13-23(14-11-20)33-18-26(31)30-29-17-21-16-22(28)12-15-25(21)34-27(32)24-9-6-5-7-19(24)2/h5-7,9-17H,3-4,8,18H2,1-2H3,(H,30,31)/b29-17+
InChIKey
DIJXTQVCXBZLPW-STBIYBPSSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1154 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.12268 219.4
[M+Na]+ 545.10462 225.4
[M-H]- 521.10812 231.1
[M+NH4]+ 540.14922 228.5
[M+K]+ 561.07856 213.3
[M+H-H2O]+ 505.11266 213.5
[M+HCOO]- 567.11360 240.1
[M+CH3COO]- 581.12925 245.3
[M+Na-2H]- 543.09007 219.7
[M]+ 522.11485 241.8
[M]- 522.11595 241.8
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.