CID 135400253

2-(((4-benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol

Structural Information

Molecular Formula
C18H19I2N3O
SMILES
C1CN(CCN1CC2=CC=CC=C2)/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C18H19I2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+
InChIKey
HJYWSHICQQSOGO-CIAFOILYSA-N
Compound name
2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.96173 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.96901 190.1
[M+Na]+ 569.95095 181.2
[M-H]- 545.95445 182.7
[M+NH4]+ 564.99555 191.0
[M+K]+ 585.92489 187.7
[M+H-H2O]+ 529.95899 173.7
[M+HCOO]- 591.95993 197.0
[M+CH3COO]- 605.97558 228.1
[M+Na-2H]- 567.93640 175.1
[M]+ 546.96118 181.6
[M]- 546.96228 181.6
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.