CID 9653955

4-(2-(4-(allyloxy)benzoyl)carbohydrazonoyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C25H21BrN2O5
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)OCC=C)OC(=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C25H21BrN2O5/c1-3-13-32-21-10-8-18(9-11-21)24(29)28-27-16-17-7-12-22(23(14-17)31-2)33-25(30)19-5-4-6-20(26)15-19/h3-12,14-16H,1,13H2,2H3,(H,28,29)/b27-16+
InChIKey
PASXXQGQTJTJQT-JVWAILMASA-N
Compound name
[2-methoxy-4-[(E)-[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0634 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.070676 211.2
[M+Na]+ 531.052618 218.0
[M-H]- 507.056124 223.2
[M+NH4]+ 526.097223 220.6
[M+K]+ 547.026558 206.6
[M+H-H2O]+ 491.060660 205.5
[M+HCOO]- 553.061601 232.9
[M+CH3COO]- 567.077251 241.3
[M+Na-2H]- 529.038066 212.7
[M]+ 508.06285142 233.6
[M]- 508.06394858 233.6
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.