CID 99358

52535-35-0

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

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

InChI

InChI=1S/C11H13NO/c1-9-4-5-10(8-12-9)6-7-11(2,3)13/h4-5,8,13H,1-3H3

InChIKey

KJJAFWJUOBJLAZ-UHFFFAOYSA-N

Compound name

2-methyl-4-(6-methyl-3-pyridinyl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 175.09972 Da
Monoisotopic Mass: 1.4
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]+	176.106996	142.1
[M+Na]+	198.088938	152.1
[M-H]-	174.092444	141.8
[M+NH4]+	193.133543	158.6
[M+K]+	214.062878	148.2
[M+H-H2O]+	158.096980	130.3
[M+HCOO]-	220.097921	156.4
[M+CH3COO]-	234.113571	186.3
[M+Na-2H]-	196.074386	147.4
[M]+	175.09917142	136.3
[M]-	175.10026858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe