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 160.9
[M+Na]+ 324.05122 163.9
[M-H]- 300.05472 165.6
[M+NH4]+ 319.09582 172.2
[M+K]+ 340.02516 169.1
[M+H-H2O]+ 284.05926 155.4
[M+HCOO]- 346.06020 172.9
[M+CH3COO]- 360.07585 198.8
[M+Na-2H]- 322.03667 166.8
[M]+ 301.06145 160.8
[M]- 301.06255 160.8
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.