CID 16784531

140406-65-1

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

C1CN(CC2=CC=CC=C21)CC3CO3

InChI

InChI=1S/C12H15NO/c1-2-4-11-7-13(8-12-9-14-12)6-5-10(11)3-1/h1-4,12H,5-9H2

InChIKey

OBDIDGKANKNXDV-UHFFFAOYSA-N

Compound name

2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 189.11537 Da
Monoisotopic Mass: 1.5
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]+	190.12265	143.7
[M+Na]+	212.10459	152.3
[M-H]-	188.10809	150.7
[M+NH4]+	207.14919	156.9
[M+K]+	228.07853	150.2
[M+H-H2O]+	172.11263	135.6
[M+HCOO]-	234.11357	162.7
[M+CH3COO]-	248.12922	156.0
[M+Na-2H]-	210.09004	151.6
[M]+	189.11482	144.4
[M]-	189.11592	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe