CID 3810561

3-(3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonamido)propanoic acid

Structural Information

Molecular Formula
C12H15NO6S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NCCC(=O)O)OC1
InChI
InChI=1S/C12H15NO6S/c14-12(15)4-5-13-20(16,17)9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8,13H,1,4-7H2,(H,14,15)
InChIKey
MLOYLSJFWZFPEV-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

301.062 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06928 168.1
[M+Na]+ 324.05122 174.6
[M+NH4]+ 319.09582 172.6
[M+K]+ 340.02516 171.6
[M-H]- 300.05472 169.4
[M+Na-2H]- 322.03667 169.2
[M]+ 301.06145 169.5
[M]- 301.06255 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.