CID 9651718

4-(2-(2-amino-3,5-dibromobenzoyl)carbohydrazonoyl)-2-methoxyphenyl benzoate

Structural Information

Molecular Formula
C22H17Br2N3O4
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=C(C(=CC(=C2)Br)Br)N)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H17Br2N3O4/c1-30-19-9-13(7-8-18(19)31-22(29)14-5-3-2-4-6-14)12-26-27-21(28)16-10-15(23)11-17(24)20(16)25/h2-12H,25H2,1H3,(H,27,28)/b26-12+
InChIKey
IWDQLJZSTBPDLN-RPPGKUMJSA-N
Compound name
[4-[(E)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.95856 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.96584 198.0
[M+Na]+ 567.94778 203.8
[M-H]- 543.95128 208.7
[M+NH4]+ 562.99238 207.3
[M+K]+ 583.92172 188.6
[M+H-H2O]+ 527.95582 200.2
[M+HCOO]- 589.95676 214.2
[M+CH3COO]- 603.97241 244.6
[M+Na-2H]- 565.93323 199.2
[M]+ 544.95801 232.0
[M]- 544.95911 232.0
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.