CID 45055231

5-(benzoyloxy)-2-(2-(((1-br-2-naphthyl)oxy)ac)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C33H23BrN2O6
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)/C=N/NC(=O)COC3=C(C4=CC=CC=C4C=C3)Br)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C33H23BrN2O6/c34-31-27-14-8-7-9-22(27)16-18-28(31)40-21-30(37)36-35-20-25-15-17-26(41-32(38)23-10-3-1-4-11-23)19-29(25)42-33(39)24-12-5-2-6-13-24/h1-20H,21H2,(H,36,37)/b35-20+
InChIKey
VNKGKINTLYPUOU-JEPNHJGPSA-N
Compound name
[3-benzoyloxy-4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.074 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.08128 240.3
[M+Na]+ 645.06322 243.9
[M-H]- 621.06672 254.5
[M+NH4]+ 640.10782 244.5
[M+K]+ 661.03716 234.3
[M+H-H2O]+ 605.07126 232.7
[M+HCOO]- 667.07220 258.4
[M+CH3COO]- 681.08785 259.2
[M+Na-2H]- 643.04867 241.9
[M]+ 622.07345 260.8
[M]- 622.07455 260.8
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.