CID 9682531

4-br-2-(2-((1-naphthylamino)(oxo)ac)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C27H20BrN3O5
SMILES
COC1=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/C27H20BrN3O5/c1-35-21-12-9-18(10-13-21)27(34)36-24-14-11-20(28)15-19(24)16-29-31-26(33)25(32)30-23-8-4-6-17-5-2-3-7-22(17)23/h2-16H,1H3,(H,30,32)(H,31,33)/b29-16+
InChIKey
KFDFWXNKYOGWCI-MUFRIFMGSA-N
Compound name
[4-bromo-2-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.05865 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.06593 219.1
[M+Na]+ 568.04787 224.4
[M-H]- 544.05137 231.5
[M+NH4]+ 563.09247 227.2
[M+K]+ 584.02181 213.9
[M+H-H2O]+ 528.05591 212.8
[M+HCOO]- 590.05685 239.4
[M+CH3COO]- 604.07250 249.4
[M+Na-2H]- 566.03332 222.2
[M]+ 545.05810 239.2
[M]- 545.05920 239.2
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.