CID 7458

Iofendylate

Structural Information

Molecular Formula

C₁₉H₂₉IO₂

SMILES

CCOC(=O)CCCCCCCCC(C)C1=CC=C(C=C1)I

InChI

InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3

InChIKey

LAYLQVBQIBQVLL-UHFFFAOYSA-N

Compound name

ethyl 10-(4-iodophenyl)undecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 277
References: 824
Patents: 416.12122 Da
Monoisotopic Mass: 7.0
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]+	417.12850	192.9
[M+Na]+	439.11044	189.5
[M-H]-	415.11394	187.8
[M+NH4]+	434.15504	202.9
[M+K]+	455.08438	192.0
[M+H-H2O]+	399.11848	181.5
[M+HCOO]-	461.11942	207.2
[M+CH3COO]-	475.13507	216.3
[M+Na-2H]-	437.09589	179.6
[M]+	416.12067	194.7
[M]-	416.12177	194.7

Literature stripe

literature stripe

Patent stripe

patents stripe