CID 9607845

4-bromo-2-(2-(3,4-dimethoxybenzoyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C26H25BrN2O6
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C26H25BrN2O6/c1-4-13-34-21-9-5-17(6-10-21)26(31)35-22-12-8-20(27)14-19(22)16-28-29-25(30)18-7-11-23(32-2)24(15-18)33-3/h5-12,14-16H,4,13H2,1-3H3,(H,29,30)/b28-16+
InChIKey
HTGGPMSTYSHVQS-LQKURTRISA-N
Compound name
[4-bromo-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0896 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09688 218.8
[M+Na]+ 563.07882 225.3
[M-H]- 539.08232 230.9
[M+NH4]+ 558.12342 227.2
[M+K]+ 579.05276 215.2
[M+H-H2O]+ 523.08686 212.6
[M+HCOO]- 585.08780 240.0
[M+CH3COO]- 599.10345 247.8
[M+Na-2H]- 561.06427 219.3
[M]+ 540.08905 243.7
[M]- 540.09015 243.7
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.