CID 2836274

50683-75-5

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCNCC1C2=CC=CC=C2CCO1

InChI

InChI=1S/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3

InChIKey

SUSCWFXNCVOWIS-UHFFFAOYSA-N

Compound name

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 191.13101 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]+	192.13829	141.6
[M+Na]+	214.12023	147.3
[M-H]-	190.12373	146.1
[M+NH4]+	209.16483	160.7
[M+K]+	230.09417	145.7
[M+H-H2O]+	174.12827	135.1
[M+HCOO]-	236.12921	162.6
[M+CH3COO]-	250.14486	186.4
[M+Na-2H]-	212.10568	150.0
[M]+	191.13046	140.2
[M]-	191.13156	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe