CID 26175

Mmda

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

CC(CC1=CC2=C(C(=C1)OC)OCO2)N

InChI

InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

InChIKey

YQYUWUKDEVZFDB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 26
References: 755
Patents: 209.1052 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]+	210.112476	146.2
[M+Na]+	232.094418	153.8
[M-H]-	208.097924	151.7
[M+NH4]+	227.139023	165.0
[M+K]+	248.068358	154.4
[M+H-H2O]+	192.102460	140.8
[M+HCOO]-	254.103401	167.4
[M+CH3COO]-	268.119051	188.8
[M+Na-2H]-	230.079866	151.5
[M]+	209.10465142	148.9
[M]-	209.10574858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe