CID 51060621

4-(2-(((3-bromobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C23H17BrIN3O4
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)CNC(=O)C3=CC(=CC=C3)Br)I
InChI
InChI=1S/C23H17BrIN3O4/c24-17-5-3-4-16(12-17)22(30)26-14-21(29)28-27-13-15-8-10-18(11-9-15)32-23(31)19-6-1-2-7-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKey
CPOLXWPIGWNYQH-UVHMKAGCSA-N
Compound name
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.9447 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.951976 224.6
[M+Na]+ 627.933918 223.2
[M-H]- 603.937424 228.8
[M+NH4]+ 622.978523 229.2
[M+K]+ 643.907858 217.4
[M+H-H2O]+ 587.941960 214.7
[M+HCOO]- 649.942901 241.0
[M+CH3COO]- 663.958551 245.0
[M+Na-2H]- 625.919366 214.9
[M]+ 604.94415142 239.2
[M]- 604.94524858 239.2
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.