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: 257
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]+	241.04478	142.8
[M+Na]+	263.02672	141.8
[M-H]-	239.03022	136.1
[M+NH4]+	258.07132	159.9
[M+K]+	279.00066	147.0
[M+H-H2O]+	223.03476	134.6
[M+HCOO]-	285.03570	159.7
[M+CH3COO]-	299.05135	185.9
[M+Na-2H]-	261.01217	134.8
[M]+	240.03695	141.8
[M]-	240.03805	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe