CID 9667818

4-(2-(2-amino-3,5-dibromobenzoyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C21H14Br2IN3O3
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=C(C(=CC(=C3)Br)Br)N)I
InChI
InChI=1S/C21H14Br2IN3O3/c22-13-9-16(19(25)17(23)10-13)20(28)27-26-11-12-5-7-14(8-6-12)30-21(29)15-3-1-2-4-18(15)24/h1-11H,25H2,(H,27,28)/b26-11+
InChIKey
ZFQVVNXSNWTLFW-KBKYJPHKSA-N
Compound name
[4-[(E)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.84467 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.85195 210.1
[M+Na]+ 663.83389 210.7
[M-H]- 639.83739 214.7
[M+NH4]+ 658.87849 216.1
[M+K]+ 679.80783 199.9
[M+H-H2O]+ 623.84193 209.0
[M+HCOO]- 685.84287 222.0
[M+CH3COO]- 699.85852 246.6
[M+Na-2H]- 661.81934 201.7
[M]+ 640.84412 238.5
[M]- 640.84522 238.5
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.