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]+ 316.084946 165.2
[M+Na]+ 338.066888 167.8
[M-H]- 314.070394 169.8
[M+NH4]+ 333.111493 176.0
[M+K]+ 354.040828 172.8
[M+H-H2O]+ 298.074930 159.5
[M+HCOO]- 360.075871 177.0
[M+CH3COO]- 374.091521 201.6
[M+Na-2H]- 336.052336 170.7
[M]+ 315.07712142 165.4
[M]- 315.07821858 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.