CID 43190

2-(p-iodobenzyl)-1-butanol

Structural Information

Molecular Formula

C₁₁H₁₅IO

SMILES

CCC(CC1=CC=C(C=C1)I)CO

InChI

InChI=1S/C11H15IO/c1-2-9(8-13)7-10-3-5-11(12)6-4-10/h3-6,9,13H,2,7-8H2,1H3

InChIKey

FGIDDJJUPLXZKU-UHFFFAOYSA-N

Compound name

2-[(4-iodophenyl)methyl]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 290.01675 Da
Monoisotopic Mass: 3.3
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]+	291.02403	152.7
[M+Na]+	313.00597	152.1
[M-H]-	289.00947	147.7
[M+NH4]+	308.05057	167.1
[M+K]+	328.97991	155.4
[M+H-H2O]+	273.01401	143.3
[M+HCOO]-	335.01495	168.9
[M+CH3COO]-	349.03060	190.1
[M+Na-2H]-	310.99142	144.5
[M]+	290.01620	150.0
[M]-	290.01730	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe