CID 45055309

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

Structural Information

Molecular Formula
C29H31BrN2O5
SMILES
CCCCC1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OCCC
InChI
InChI=1S/C29H31BrN2O5/c1-3-5-6-21-7-12-26(13-8-21)36-20-28(33)32-31-19-23-18-24(30)11-16-27(23)37-29(34)22-9-14-25(15-10-22)35-17-4-2/h7-16,18-19H,3-6,17,20H2,1-2H3,(H,32,33)/b31-19+
InChIKey
LYACYVDAXYQZEV-ZCTHSVRISA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1416 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14888 230.0
[M+Na]+ 589.13082 234.7
[M-H]- 565.13432 241.1
[M+NH4]+ 584.17542 237.2
[M+K]+ 605.10476 223.1
[M+H-H2O]+ 549.13886 223.4
[M+HCOO]- 611.13980 250.1
[M+CH3COO]- 625.15545 252.6
[M+Na-2H]- 587.11627 229.4
[M]+ 566.14105 254.1
[M]- 566.14215 254.1
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.