CID 119286

58456-91-0

Structural Information

Molecular Formula

C₁₁H₁₆INO

SMILES

CC(C)(C)C1=CC(=C(C(=C1)I)O)CN

InChI

InChI=1S/C11H16INO/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8/h4-5,14H,6,13H2,1-3H3

InChIKey

SSEAPVMQZPKNQZ-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-4-tert-butyl-6-iodophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 45
References: 70
Patents: 305.02765 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]+	306.03493	160.0
[M+Na]+	328.01687	161.1
[M-H]-	304.02037	155.5
[M+NH4]+	323.06147	174.1
[M+K]+	343.99081	164.0
[M+H-H2O]+	288.02491	151.2
[M+HCOO]-	350.02585	175.9
[M+CH3COO]-	364.04150	195.3
[M+Na-2H]-	326.00232	151.3
[M]+	305.02710	156.4
[M]-	305.02820	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe