CID 19730

Ioxynil octanoate

Structural Information

Molecular Formula
C15H17I2NO2
SMILES
CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I
InChI
InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKey
QBEXFUOWUYCXNI-UHFFFAOYSA-N
Compound name
(4-cyano-2,6-diiodophenyl) octanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

2949
Patents

496.93488 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.94216 177.4
[M+Na]+ 519.92410 172.9
[M-H]- 495.92760 169.6
[M+NH4]+ 514.96870 182.8
[M+K]+ 535.89804 179.9
[M+H-H2O]+ 479.93214 160.7
[M+HCOO]- 541.93308 185.5
[M+CH3COO]- 555.94873 228.2
[M+Na-2H]- 517.90955 162.4
[M]+ 496.93433 172.4
[M]- 496.93543 172.4
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.