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: 2962
Patents: 496.93488 Da
Monoisotopic Mass: 5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	497.942156	177.4
[M+Na]+	519.924098	172.9
[M-H]-	495.927604	169.6
[M+NH4]+	514.968703	182.8
[M+K]+	535.898038	179.9
[M+H-H2O]+	479.932140	160.7
[M+HCOO]-	541.933081	185.5
[M+CH3COO]-	555.948731	228.2
[M+Na-2H]-	517.909546	162.4
[M]+	496.93433142	172.4
[M]-	496.93542858	172.4

Literature stripe

literature stripe

Patent stripe

patents stripe