CID 6454222

61563-02-8

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

C1CN(CC2=C1C(=CC=C2)OCC3CO3)C=O

InChI

InChI=1S/C13H15NO3/c15-9-14-5-4-12-10(6-14)2-1-3-13(12)17-8-11-7-16-11/h1-3,9,11H,4-8H2

InChIKey

BDUNUNCKIPQCGF-UHFFFAOYSA-N

Compound name

5-(oxiran-2-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 233.1052 Da
Monoisotopic Mass: 0.9
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]+	234.112476	154.9
[M+Na]+	256.094418	164.0
[M-H]-	232.097924	162.0
[M+NH4]+	251.139023	166.4
[M+K]+	272.068358	161.7
[M+H-H2O]+	216.102460	146.6
[M+HCOO]-	278.103401	173.9
[M+CH3COO]-	292.119051	193.2
[M+Na-2H]-	254.079866	161.4
[M]+	233.10465142	158.5
[M]-	233.10574858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe