CID 36483

101625-35-8

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

C1CC2=CC3=C(C=C2CC1N)OCO3

InChI

InChI=1S/C11H13NO2/c12-9-2-1-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9H,1-3,6,12H2

InChIKey

AWSBQWZZLBPUQH-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5331
Patents: 191.09464 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]+	192.101916	137.7
[M+Na]+	214.083858	145.2
[M-H]-	190.087364	143.7
[M+NH4]+	209.128463	158.1
[M+K]+	230.057798	144.4
[M+H-H2O]+	174.091900	132.5
[M+HCOO]-	236.092841	156.7
[M+CH3COO]-	250.108491	151.1
[M+Na-2H]-	212.069306	145.1
[M]+	191.09409142	135.6
[M]-	191.09518858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe