CID 9599500

4-br-2-(2-((3,4-dimethylphenoxy)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C24H20BrClN2O4
SMILES
CC1=C(C=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl)C
InChI
InChI=1S/C24H20BrClN2O4/c1-15-7-9-19(11-16(15)2)31-14-23(29)28-27-13-17-12-18(25)8-10-22(17)32-24(30)20-5-3-4-6-21(20)26/h3-13H,14H2,1-2H3,(H,28,29)/b27-13+
InChIKey
QSTXEDFHUBVAGL-UVHMKAGCSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0295 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.03678 211.5
[M+Na]+ 537.01872 220.8
[M-H]- 513.02222 224.1
[M+NH4]+ 532.06332 222.4
[M+K]+ 552.99266 207.7
[M+H-H2O]+ 497.02676 207.2
[M+HCOO]- 559.02770 229.1
[M+CH3COO]- 573.04335 241.5
[M+Na-2H]- 535.00417 212.5
[M]+ 514.02895 236.0
[M]- 514.03005 236.0
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.