CID 138121

1-iodo-3-phenylpropane

Structural Information

Molecular Formula

C₉H₁₁I

SMILES

C1=CC=C(C=C1)CCCI

InChI

InChI=1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

RGCKJSPKMTWLLX-UHFFFAOYSA-N

Compound name

3-iodopropylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 426
Patents: 245.99055 Da
Monoisotopic Mass: 3.9
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]+	246.99783	136.0
[M+Na]+	268.97977	142.0
[M+NH4]+	264.02437	141.5
[M+K]+	284.95371	137.3
[M-H]-	244.98327	133.0
[M+Na-2H]-	266.96522	131.8
[M]+	245.99000	135.0
[M]-	245.99110	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe