CID 485405

Benzenemethanamine, 3-iodo-n-propyl-

Structural Information

Molecular Formula

C₁₀H₁₄IN

SMILES

CCCNCC1=CC(=CC=C1)I

InChI

InChI=1S/C10H14IN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3

InChIKey

LEPFIZCLEIWUJS-UHFFFAOYSA-N

Compound name

N-[(3-iodophenyl)methyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 275.0171 Da
Monoisotopic Mass: 2.8
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]+	276.02438	148.9
[M+Na]+	298.00632	148.5
[M-H]-	274.00982	145.2
[M+NH4]+	293.05092	164.2
[M+K]+	313.98026	151.8
[M+H-H2O]+	258.01436	139.1
[M+HCOO]-	320.01530	168.4
[M+CH3COO]-	334.03095	191.6
[M+Na-2H]-	295.99177	143.1
[M]+	275.01655	146.1
[M]-	275.01765	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe