CID 9633691

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

Structural Information

Molecular Formula
C23H17BrN2O6
SMILES
COC1=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/C23H17BrN2O6/c1-29-18-6-2-14(3-7-18)23(28)32-19-9-5-17(24)10-16(19)12-25-26-22(27)15-4-8-20-21(11-15)31-13-30-20/h2-12H,13H2,1H3,(H,26,27)/b25-12+
InChIKey
ORYBRBLVTKFIMI-BRJLIKDPSA-N
Compound name
[2-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.027 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.03428 206.9
[M+Na]+ 519.01622 209.8
[M+NH4]+ 514.06082 209.0
[M+K]+ 534.99016 211.3
[M-H]- 495.01972 212.6
[M+Na-2H]- 517.00167 209.2
[M]+ 496.02645 207.6
[M]- 496.02755 207.6
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.