CID 135400215

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

Structural Information

Molecular Formula
C18H18ClI2N3O
SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)/N=C/C3=C(C(=CC(=C3)I)I)O
InChI
InChI=1S/C18H18ClI2N3O/c19-15-3-1-13(2-4-15)12-23-5-7-24(8-6-23)22-11-14-9-16(20)10-17(21)18(14)25/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKey
AFCQOTHFIOPJJT-SSDVNMTOSA-N
Compound name
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-4,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.9228 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.93008 193.2
[M+Na]+ 603.91202 185.7
[M-H]- 579.91552 186.0
[M+NH4]+ 598.95662 194.0
[M+K]+ 619.88596 191.0
[M+H-H2O]+ 563.92006 177.3
[M+HCOO]- 625.92100 196.6
[M+CH3COO]- 639.93665 231.8
[M+Na-2H]- 601.89747 177.5
[M]+ 580.92225 186.9
[M]- 580.92335 186.9
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.