CID 90239

Lophophine

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

COC1=CC(=CC2=C1OCO2)CCN

InChI

InChI=1S/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3

InChIKey

ORXQUAPZHKCCAX-UHFFFAOYSA-N

Compound name

2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 270
Patents: 195.08954 Da
Monoisotopic Mass: 1.2
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]+	196.096816	140.3
[M+Na]+	218.078758	148.6
[M-H]-	194.082264	145.9
[M+NH4]+	213.123363	159.7
[M+K]+	234.052698	148.9
[M+H-H2O]+	178.086800	134.9
[M+HCOO]-	240.087741	162.9
[M+CH3COO]-	254.103391	184.8
[M+Na-2H]-	216.064206	147.4
[M]+	195.08899142	143.3
[M]-	195.09008858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe