CID 74549

3-iodopentane

Structural Information

Molecular Formula

C₅H₁₁I

SMILES

CCC(CC)I

InChI

InChI=1S/C5H11I/c1-3-5(6)4-2/h5H,3-4H2,1-2H3

InChIKey

VRQDQJYBWZERBW-UHFFFAOYSA-N

Compound name

3-iodopentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 252
Patents: 197.99055 Da
Monoisotopic Mass: 3.4
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]+	198.99783	128.0
[M+Na]+	220.97977	128.2
[M-H]-	196.98327	121.8
[M+NH4]+	216.02437	146.7
[M+K]+	236.95371	134.2
[M+H-H2O]+	180.98781	120.4
[M+HCOO]-	242.98875	145.9
[M+CH3COO]-	257.00440	177.4
[M+Na-2H]-	218.96522	121.8
[M]+	197.99000	125.9
[M]-	197.99110	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe