CID 20274

1-iodoheptane

Structural Information

Molecular Formula

C₇H₁₅I

SMILES

CCCCCCCI

InChI

InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3

InChIKey

LMHCYRULPLGEEZ-UHFFFAOYSA-N

Compound name

1-iodoheptane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1796
Patents: 226.02185 Da
Monoisotopic Mass: 4.7
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]+	227.029126	137.9
[M+Na]+	249.011068	137.5
[M-H]-	225.014574	131.2
[M+NH4]+	244.055673	155.6
[M+K]+	264.985008	142.6
[M+H-H2O]+	209.019110	129.8
[M+HCOO]-	271.020051	156.0
[M+CH3COO]-	285.035701	182.4
[M+Na-2H]-	246.996516	131.7
[M]+	226.02130142	137.1
[M]-	226.02239858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe