CID 45054341

4-(2-((4-(benzyloxy)phenoxy)acetyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C29H23BrN2O5
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4Br
InChI
InChI=1S/C29H23BrN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)/b31-18+
InChIKey
OWCBNPUKJXYFPU-FDAWAROLSA-N
Compound name
[4-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.07904 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.08632 225.3
[M+Na]+ 581.06826 229.8
[M-H]- 557.07176 239.2
[M+NH4]+ 576.11286 231.7
[M+K]+ 597.04220 218.9
[M+H-H2O]+ 541.07630 218.4
[M+HCOO]- 603.07724 246.2
[M+CH3COO]- 617.09289 247.8
[M+Na-2H]- 579.05371 227.6
[M]+ 558.07849 246.1
[M]- 558.07959 246.1
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.