CID 28272993

1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepane

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC3=C(C=C2)OCCO3
InChI
InChI=1S/C13H18N2O4S/c16-20(17,15-6-1-4-14-5-7-15)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10,14H,1,4-9H2
InChIKey
IKEOVWVUWHYMEJ-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09872 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 171.3
[M+Na]+ 321.08794 180.0
[M+NH4]+ 316.13254 177.1
[M+K]+ 337.06188 175.2
[M-H]- 297.09144 174.5
[M+Na-2H]- 319.07339 174.0
[M]+ 298.09817 173.7
[M]- 298.09927 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.