CID 112236

69088-96-6

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC(C)(C#CC1=CC(=CC=C1)N)O

InChI

InChI=1S/C11H13NO/c1-11(2,13)7-6-9-4-3-5-10(12)8-9/h3-5,8,13H,12H2,1-2H3

InChIKey

DQPSETABKZMTEZ-UHFFFAOYSA-N

Compound name

4-(3-aminophenyl)-2-methylbut-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 137
Patents: 175.09972 Da
Monoisotopic Mass: 1.1
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]+	176.10700	145.8
[M+Na]+	198.08894	155.2
[M-H]-	174.09244	146.5
[M+NH4]+	193.13354	163.0
[M+K]+	214.06288	150.9
[M+H-H2O]+	158.09698	134.7
[M+HCOO]-	220.09792	161.7
[M+CH3COO]-	234.11357	187.7
[M+Na-2H]-	196.07439	150.0
[M]+	175.09917	138.0
[M]-	175.10027	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe