CID 3717514

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

Structural Information

Molecular Formula
C13H17NO6S
SMILES
C1COC2=C(C=C(C=C2)S(=O)(=O)NCCCC(=O)O)OC1
InChI
InChI=1S/C13H17NO6S/c15-13(16)3-1-6-14-21(17,18)10-4-5-11-12(9-10)20-8-2-7-19-11/h4-5,9,14H,1-3,6-8H2,(H,15,16)
InChIKey
ITGYIUYEIZSBOC-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.07767 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 165.2
[M+Na]+ 338.06689 167.8
[M-H]- 314.07039 169.8
[M+NH4]+ 333.11149 176.0
[M+K]+ 354.04083 172.8
[M+H-H2O]+ 298.07493 159.5
[M+HCOO]- 360.07587 177.0
[M+CH3COO]- 374.09152 201.6
[M+Na-2H]- 336.05234 170.7
[M]+ 315.07712 165.4
[M]- 315.07822 165.4
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.