CID 9639267

4-br-2-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl 4-ethoxybenzoate

Structural Information

Molecular Formula
C28H22BrN3O5
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C28H22BrN3O5/c1-2-36-22-13-10-19(11-14-22)28(35)37-25-15-12-21(29)16-20(25)17-30-32-27(34)26(33)31-24-9-5-7-18-6-3-4-8-23(18)24/h3-17H,2H2,1H3,(H,31,33)(H,32,34)/b30-17+
InChIKey
QHJRMZPRVDHOCC-OCSSWDANSA-N
Compound name
[4-bromo-2-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.0743 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.08158 223.5
[M+Na]+ 582.06352 228.3
[M-H]- 558.06702 235.6
[M+NH4]+ 577.10812 230.9
[M+K]+ 598.03746 217.6
[M+H-H2O]+ 542.07156 216.9
[M+HCOO]- 604.07250 243.4
[M+CH3COO]- 618.08815 252.1
[M+Na-2H]- 580.04897 226.0
[M]+ 559.07375 243.8
[M]- 559.07485 243.8
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.