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]+ 605.95198 224.6
[M+Na]+ 627.93392 223.2
[M-H]- 603.93742 228.8
[M+NH4]+ 622.97852 229.2
[M+K]+ 643.90786 217.4
[M+H-H2O]+ 587.94196 214.7
[M+HCOO]- 649.94290 241.0
[M+CH3COO]- 663.95855 245.0
[M+Na-2H]- 625.91937 214.9
[M]+ 604.94415 239.2
[M]- 604.94525 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.