CID 86638091

1018448-54-8

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

C#CCN1CCC2=C(C1)C=C(C=C2)O

InChI

InChI=1S/C12H13NO/c1-2-6-13-7-5-10-3-4-12(14)8-11(10)9-13/h1,3-4,8,14H,5-7,9H2

InChIKey

XBNGAPBLCHDEIS-UHFFFAOYSA-N

Compound name

2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 187.09972 Da
Monoisotopic Mass: 1.6
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]+	188.106996	141.3
[M+Na]+	210.088938	151.3
[M-H]-	186.092444	141.2
[M+NH4]+	205.133543	158.1
[M+K]+	226.062878	144.7
[M+H-H2O]+	170.096980	129.1
[M+HCOO]-	232.097921	154.1
[M+CH3COO]-	246.113571	151.7
[M+Na-2H]-	208.074386	146.2
[M]+	187.09917142	133.2
[M]-	187.10026858	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe