CID 57420565

1211876-16-2

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC(=O)C1=CC2=C(CNCC2)C=C1

InChI

InChI=1S/C11H13NO/c1-8(13)9-2-3-11-7-12-5-4-10(11)6-9/h2-3,6,12H,4-5,7H2,1H3

InChIKey

WHFXFTCWKXJMBK-UHFFFAOYSA-N

Compound name

1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 175.09972 Da
Monoisotopic Mass: 1.0
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	138.0
[M+Na]+	198.08894	150.6
[M+NH4]+	193.13354	147.1
[M+K]+	214.06288	143.9
[M-H]-	174.09244	140.0
[M+Na-2H]-	196.07439	143.9
[M]+	175.09917	140.3
[M]-	175.10027	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe