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]+ 299.105996 163.4
[M+Na]+ 321.087938 166.6
[M-H]- 297.091444 167.8
[M+NH4]+ 316.132543 172.5
[M+K]+ 337.061878 169.4
[M+H-H2O]+ 281.095980 155.6
[M+HCOO]- 343.096921 169.8
[M+CH3COO]- 357.112571 171.8
[M+Na-2H]- 319.073386 167.9
[M]+ 298.09817142 157.5
[M]- 298.09926858 157.5
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.