CID 45055237

4-bromo-2-(2-(oxo(3-toluidino)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C23H17BrClN3O4
SMILES
CC1=CC(=CC=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H17BrClN3O4/c1-14-3-2-4-19(11-14)27-21(29)22(30)28-26-13-16-12-17(24)7-10-20(16)32-23(31)15-5-8-18(25)9-6-15/h2-13H,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKey
OGIPYNCLHQYTIW-LGJNPRDNSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0091 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.01638 209.3
[M+Na]+ 535.99832 217.3
[M-H]- 512.00182 221.8
[M+NH4]+ 531.04292 219.5
[M+K]+ 551.97226 204.3
[M+H-H2O]+ 496.00636 204.7
[M+HCOO]- 558.00730 227.4
[M+CH3COO]- 572.02295 241.6
[M+Na-2H]- 533.98377 211.0
[M]+ 513.00855 231.1
[M]- 513.00965 231.1
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.