CID 45055315

4-br-2-(2-(2-(2-naphthyloxy)propanoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C28H23BrN2O5
SMILES
CC(C(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)OC)OC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C28H23BrN2O5/c1-18(35-25-13-7-19-5-3-4-6-21(19)16-25)27(32)31-30-17-22-15-23(29)10-14-26(22)36-28(33)20-8-11-24(34-2)12-9-20/h3-18H,1-2H3,(H,31,32)/b30-17+
InChIKey
KPMHRWJIMGYXOS-OCSSWDANSA-N
Compound name
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.07904 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.08632 222.9
[M+Na]+ 569.06826 228.3
[M-H]- 545.07176 235.1
[M+NH4]+ 564.11286 231.2
[M+K]+ 585.04220 218.1
[M+H-H2O]+ 529.07630 216.9
[M+HCOO]- 591.07724 241.7
[M+CH3COO]- 605.09289 248.8
[M+Na-2H]- 567.05371 224.6
[M]+ 546.07849 244.6
[M]- 546.07959 244.6
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.