CID 9637003

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

Structural Information

Molecular Formula
C22H14BrClN2O5
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)N/N=C/C3=C(C=CC(=C3)Br)OC(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C22H14BrClN2O5/c23-15-6-8-18(31-22(28)16-3-1-2-4-17(16)24)14(9-15)11-25-26-21(27)13-5-7-19-20(10-13)30-12-29-19/h1-11H,12H2,(H,26,27)/b25-11+
InChIKey
UVQILCCAQYTQBH-OPEKNORGSA-N
Compound name
[2-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.97745 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.98473 211.9
[M+Na]+ 522.96667 221.4
[M-H]- 498.97017 226.7
[M+NH4]+ 518.01127 223.1
[M+K]+ 538.94061 211.7
[M+H-H2O]+ 482.97471 209.2
[M+HCOO]- 544.97565 227.6
[M+CH3COO]- 558.99130 223.1
[M+Na-2H]- 520.95212 214.7
[M]+ 499.97690 236.2
[M]- 499.97800 236.2
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.