CID 520517

3-iodoheptane

Structural Information

Molecular Formula

C₇H₁₅I

SMILES

CCCCC(CC)I

InChI

InChI=1S/C7H15I/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3

InChIKey

LVPGHYVXKUXNQR-UHFFFAOYSA-N

Compound name

3-iodoheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 226.02185 Da
Monoisotopic Mass: 4.5
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]+	227.02913	137.9
[M+Na]+	249.01107	137.3
[M-H]-	225.01457	131.4
[M+NH4]+	244.05567	155.6
[M+K]+	264.98501	142.8
[M+H-H2O]+	209.01911	129.9
[M+HCOO]-	271.02005	155.1
[M+CH3COO]-	285.03570	183.1
[M+Na-2H]-	246.99652	130.5
[M]+	226.02130	136.5
[M]-	226.02240	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe