CID 9635801

4-bromo-2-(2-(2-methylbenzoyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C25H23BrN2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=CC=C3C
InChI
InChI=1S/C25H23BrN2O4/c1-3-14-31-21-11-8-18(9-12-21)25(30)32-23-13-10-20(26)15-19(23)16-27-28-24(29)22-7-5-4-6-17(22)2/h4-13,15-16H,3,14H2,1-2H3,(H,28,29)/b27-16+
InChIKey
CDAJQAIJGLUDTK-JVWAILMASA-N
Compound name
[4-bromo-2-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0841 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09138 210.6
[M+Na]+ 517.07332 217.5
[M-H]- 493.07682 222.7
[M+NH4]+ 512.11792 220.9
[M+K]+ 533.04726 205.8
[M+H-H2O]+ 477.08136 205.1
[M+HCOO]- 539.08230 232.0
[M+CH3COO]- 553.09795 239.9
[M+Na-2H]- 515.05877 211.9
[M]+ 494.08355 232.4
[M]- 494.08465 232.4
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.