CID 102664

1653-16-3

Structural Information

Molecular Formula

C₈H₁₇I

SMILES

CCCCC(CC)CI

InChI

InChI=1S/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

InChIKey

WNPGSEJRPYSCDQ-UHFFFAOYSA-N

Compound name

3-(iodomethyl)heptane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 219
Patents: 240.0375 Da
Monoisotopic Mass: 5.0
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]+	241.044776	142.8
[M+Na]+	263.026718	141.8
[M-H]-	239.030224	136.1
[M+NH4]+	258.071323	159.9
[M+K]+	279.000658	147.0
[M+H-H2O]+	223.034760	134.6
[M+HCOO]-	285.035701	159.7
[M+CH3COO]-	299.051351	185.9
[M+Na-2H]-	261.012166	134.8
[M]+	240.03695142	141.8
[M]-	240.03804858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe