CID 132988792

Dtxsid101342638

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(CC1=CC2=C(C=C1Br)OCO2)NC

InChI

InChI=1S/C11H14BrNO2/c1-7(13-2)3-8-4-10-11(5-9(8)12)15-6-14-10/h4-5,7,13H,3,6H2,1-2H3

InChIKey

ZIBHSZQEEWBQLW-UHFFFAOYSA-N

Compound name

1-(6-bromo-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.02078 Da
Monoisotopic Mass: 2.7
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]+	272.028056	158.5
[M+Na]+	294.009998	169.0
[M-H]-	270.013504	166.6
[M+NH4]+	289.054603	178.6
[M+K]+	309.983938	160.5
[M+H-H2O]+	254.018040	158.4
[M+HCOO]-	316.018981	177.5
[M+CH3COO]-	330.034631	196.8
[M+Na-2H]-	291.995446	164.9
[M]+	271.02023142	178.9
[M]-	271.02132858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.