CID 45054340

4-br-2-(2-(oxo(3-toluidino)acetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C25H22BrN3O6
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)OC)OC
InChI
InChI=1S/C25H22BrN3O6/c1-15-5-4-6-19(11-15)28-23(30)24(31)29-27-14-17-12-18(26)8-10-20(17)35-25(32)16-7-9-21(33-2)22(13-16)34-3/h4-14H,1-3H3,(H,28,30)(H,29,31)/b27-14+
InChIKey
WQFGNYHIMAOSKO-MZJWZYIUSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.0692 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.07648 216.2
[M+Na]+ 562.05842 222.1
[M-H]- 538.06192 228.4
[M+NH4]+ 557.10302 224.1
[M+K]+ 578.03236 212.3
[M+H-H2O]+ 522.06646 209.7
[M+HCOO]- 584.06740 237.8
[M+CH3COO]- 598.08305 249.3
[M+Na-2H]- 560.04387 216.8
[M]+ 539.06865 238.7
[M]- 539.06975 238.7
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.