CID 547094

172518-52-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c1-8(13-2)4-9-5-10(14-3)12-11(6-9)15-7-16-12/h5-6,8,13H,4,7H2,1-3H3

InChIKey

XEULPLUJSUSGMX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 223.12085 Da
Monoisotopic Mass: 2.1
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]+	224.128126	150.5
[M+Na]+	246.110068	157.7
[M-H]-	222.113574	156.3
[M+NH4]+	241.154673	169.0
[M+K]+	262.084008	158.3
[M+H-H2O]+	206.118110	144.9
[M+HCOO]-	268.119051	172.0
[M+CH3COO]-	282.134701	192.4
[M+Na-2H]-	244.095516	156.3
[M]+	223.12030142	154.5
[M]-	223.12139858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe