CID 3057526

74051-14-2

Structural Information

Molecular Formula

C₁₀H₁₄IN

SMILES

CC(C1=CC=C(C=C1)I)C(C)N

InChI

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

InChIKey

TTYTUFQIBMIVJG-UHFFFAOYSA-N

Compound name

3-(4-iodophenyl)butan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.0171 Da
Monoisotopic Mass: 2.7
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	150.5
[M+Na]+	298.00632	149.7
[M-H]-	274.00982	146.6
[M+NH4]+	293.05092	165.5
[M+K]+	313.98026	153.6
[M+H-H2O]+	258.01436	141.0
[M+HCOO]-	320.01530	167.6
[M+CH3COO]-	334.03095	192.6
[M+Na-2H]-	295.99177	141.3
[M]+	275.01655	145.6
[M]-	275.01765	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.