CID 132143691

2155850-80-7

Structural Information

Molecular Formula

C₁₅H₁₅NO

SMILES

CC1=NC=CC2=C1C=CC(=C2)C#CC(C)(C)O

InChI

InChI=1S/C15H15NO/c1-11-14-5-4-12(6-8-15(2,3)17)10-13(14)7-9-16-11/h4-5,7,9-10,17H,1-3H3

InChIKey

OLFPZVLAQPKAIX-UHFFFAOYSA-N

Compound name

2-methyl-4-(1-methylisoquinolin-6-yl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 225.11537 Da
Monoisotopic Mass: 2.6
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]+	226.122646	157.8
[M+Na]+	248.104588	168.7
[M-H]-	224.108094	158.1
[M+NH4]+	243.149193	173.5
[M+K]+	264.078528	161.9
[M+H-H2O]+	208.112630	145.5
[M+HCOO]-	270.113571	170.6
[M+CH3COO]-	284.129221	195.9
[M+Na-2H]-	246.090036	163.0
[M]+	225.11482142	152.4
[M]-	225.11591858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe