CID 45054789

4-(2-(2-iodobenzoyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C21H14BrIN2O3
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=CC=C3I)Br
InChI
InChI=1S/C21H14BrIN2O3/c22-18-7-3-1-5-16(18)21(27)28-15-11-9-14(10-12-15)13-24-25-20(26)17-6-2-4-8-19(17)23/h1-13H,(H,25,26)/b24-13+
InChIKey
HVZVFEWMQBXZEG-ZMOGYAJESA-N
Compound name
[4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.9233 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.93058 208.6
[M+Na]+ 570.91252 209.5
[M-H]- 546.91602 213.3
[M+NH4]+ 565.95712 216.2
[M+K]+ 586.88646 203.4
[M+H-H2O]+ 530.92056 200.1
[M+HCOO]- 592.92150 225.7
[M+CH3COO]- 606.93715 233.7
[M+Na-2H]- 568.89797 200.6
[M]+ 547.92275 223.7
[M]- 547.92385 223.7
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.