CID 165262

T3am

Structural Information

Molecular Formula
C14H12I3NO2
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CCN)I)I)O
InChI
InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2
InChIKey
KIXGKGGCXPSNDX-UHFFFAOYSA-N
Compound name
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2-iodophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

51
Patents

606.8002 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.80748 195.5
[M+Na]+ 629.78942 183.2
[M-H]- 605.79292 186.1
[M+NH4]+ 624.83402 195.5
[M+K]+ 645.76336 195.1
[M+H-H2O]+ 589.79746 181.5
[M+HCOO]- 651.79840 199.4
[M+CH3COO]- 665.81405 232.0
[M+Na-2H]- 627.77487 177.3
[M]+ 606.79965 188.8
[M]- 606.80075 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe