CID 45055055

4-bromo-2-(2-(3-chlorobenzoyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C23H18BrClN2O5
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC(=CC=C3)Cl)OC
InChI
InChI=1S/C23H18BrClN2O5/c1-30-20-8-6-15(12-21(20)31-2)23(29)32-19-9-7-17(24)10-16(19)13-26-27-22(28)14-4-3-5-18(25)11-14/h3-13H,1-2H3,(H,27,28)/b26-13+
InChIKey
ZZWACWHHFCRVQT-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0088 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.01608 208.7
[M+Na]+ 538.99802 218.1
[M-H]- 515.00152 221.6
[M+NH4]+ 534.04262 219.4
[M+K]+ 554.97196 206.1
[M+H-H2O]+ 499.00606 204.4
[M+HCOO]- 561.00700 226.8
[M+CH3COO]- 575.02265 240.9
[M+Na-2H]- 536.98347 210.5
[M]+ 516.00825 234.2
[M]- 516.00935 234.2
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.