CID 9638866

2-(2-(1,3-benzodioxol-5-ylcarbonyl)carbohydrazonoyl)-4-br-ph 4-propoxybenzoate

Structural Information

Molecular Formula
C25H21BrN2O6
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C25H21BrN2O6/c1-2-11-31-20-7-3-16(4-8-20)25(30)34-21-10-6-19(26)12-18(21)14-27-28-24(29)17-5-9-22-23(13-17)33-15-32-22/h3-10,12-14H,2,11,15H2,1H3,(H,28,29)/b27-14+
InChIKey
XYZWHGPBUBEFFV-MZJWZYIUSA-N
Compound name
[2-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0583 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.06558 220.2
[M+Na]+ 547.04752 226.8
[M-H]- 523.05102 234.4
[M+NH4]+ 542.09212 229.1
[M+K]+ 563.02146 218.9
[M+H-H2O]+ 507.05556 215.9
[M+HCOO]- 569.05650 239.2
[M+CH3COO]- 583.07215 242.8
[M+Na-2H]- 545.03297 222.0
[M]+ 524.05775 244.0
[M]- 524.05885 244.0
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.