CID 5312959

3-iodostearic acid

Structural Information

Molecular Formula

C₁₈H₃₅IO₂

SMILES

CCCCCCCCCCCCCCCC(CC(=O)O)I

InChI

InChI=1S/C18H35IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17H,2-16H2,1H3,(H,20,21)

InChIKey

DJFRHANNURBCFM-UHFFFAOYSA-N

Compound name

3-iodooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 410.16818 Da
Monoisotopic Mass: 8.8
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]+	411.17546	199.4
[M+Na]+	433.15740	194.0
[M-H]-	409.16090	189.4
[M+NH4]+	428.20200	208.9
[M+K]+	449.13134	196.3
[M+H-H2O]+	393.16544	188.9
[M+HCOO]-	455.16638	211.0
[M+CH3COO]-	469.18203	214.9
[M+Na-2H]-	431.14285	183.8
[M]+	410.16763	201.3
[M]-	410.16873	201.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe