CID 9639821

4-br-2-(2-((4-isopropylphenoxy)acetyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C25H22BrClN2O4
SMILES
CC(C)C1=CC=C(C=C1)OCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C25H22BrClN2O4/c1-16(2)17-7-10-20(11-8-17)32-15-24(30)29-28-14-18-13-19(26)9-12-23(18)33-25(31)21-5-3-4-6-22(21)27/h3-14,16H,15H2,1-2H3,(H,29,30)/b28-14+
InChIKey
NTHHHVASKNERIC-CCVNUDIWSA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.04517 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.05245 215.6
[M+Na]+ 551.03439 223.4
[M-H]- 527.03789 227.8
[M+NH4]+ 546.07899 225.6
[M+K]+ 567.00833 210.6
[M+H-H2O]+ 511.04243 211.2
[M+HCOO]- 573.04337 232.0
[M+CH3COO]- 587.05902 243.8
[M+Na-2H]- 549.01984 215.8
[M]+ 528.04462 239.5
[M]- 528.04572 239.5
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.