CID 1529215

95591-80-3

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C12H16N2O4S/c15-19(16,14-5-3-13-4-6-14)10-1-2-11-12(9-10)18-8-7-17-11/h1-2,9,13H,3-8H2

InChIKey

DHDNZVYHASSKPF-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 20
Patents: 284.08307 Da
Monoisotopic Mass: 0.1
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]+	285.09035	159.3
[M+Na]+	307.07229	164.7
[M-H]-	283.07579	162.9
[M+NH4]+	302.11689	169.8
[M+K]+	323.04623	163.2
[M+H-H2O]+	267.08033	151.5
[M+HCOO]-	329.08127	166.1
[M+CH3COO]-	343.09692	168.7
[M+Na-2H]-	305.05774	165.2
[M]+	284.08252	156.2
[M]-	284.08362	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe