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]+ 509.07068 211.2
[M+Na]+ 531.05262 218.0
[M-H]- 507.05612 223.2
[M+NH4]+ 526.09722 220.6
[M+K]+ 547.02656 206.6
[M+H-H2O]+ 491.06066 205.5
[M+HCOO]- 553.06160 232.9
[M+CH3COO]- 567.07725 241.3
[M+Na-2H]- 529.03807 212.7
[M]+ 508.06285 233.6
[M]- 508.06395 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.