CID 9635264

4-(2-((4-methoxyanilino)(oxo)acetyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C23H18BrN3O5
SMILES
COC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C23H18BrN3O5/c1-31-17-12-8-16(9-13-17)26-21(28)22(29)27-25-14-15-6-10-18(11-7-15)32-23(30)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKey
OSTHYJMGTFPLCF-AFUMVMLFSA-N
Compound name
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.04297 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.05025 205.2
[M+Na]+ 518.03219 210.9
[M-H]- 494.03569 217.2
[M+NH4]+ 513.07679 214.6
[M+K]+ 534.00613 200.3
[M+H-H2O]+ 478.04023 199.3
[M+HCOO]- 540.04117 227.6
[M+CH3COO]- 554.05682 239.3
[M+Na-2H]- 516.01764 208.0
[M]+ 495.04242 225.2
[M]- 495.04352 225.2
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.