CID 51060360

882042-42-4

Structural Information

Molecular Formula
C23H18BrN3O4
SMILES
CC1=CC(=CC=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H18BrN3O4/c1-15-6-5-9-19(12-15)26-21(28)22(29)27-25-14-17-13-18(24)10-11-20(17)31-23(30)16-7-3-2-4-8-16/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKey
LXVTVRZVAOMGLO-AFUMVMLFSA-N
Compound name
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.04807 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.05535 203.5
[M+Na]+ 502.03729 209.5
[M-H]- 478.04079 215.6
[M+NH4]+ 497.08189 213.6
[M+K]+ 518.01123 198.1
[M+H-H2O]+ 462.04533 197.9
[M+HCOO]- 524.04627 225.7
[M+CH3COO]- 538.06192 237.2
[M+Na-2H]- 500.02274 206.1
[M]+ 479.04752 222.3
[M]- 479.04862 222.3
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.