CID 3135839

300571-94-2

Structural Information

Molecular Formula
C12H15NO6S
SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCC(=O)O
InChI
InChI=1S/C12H15NO6S/c14-12(15)2-1-5-13-20(16,17)9-3-4-10-11(8-9)19-7-6-18-10/h3-4,8,13H,1-2,5-7H2,(H,14,15)
InChIKey
DGXXDRKDKYCRLS-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 161.9
[M+Na]+ 324.05122 167.2
[M-H]- 300.05472 165.6
[M+NH4]+ 319.09582 174.3
[M+K]+ 340.02516 166.9
[M+H-H2O]+ 284.05926 155.6
[M+HCOO]- 346.06020 174.5
[M+CH3COO]- 360.07585 198.2
[M+Na-2H]- 322.03667 168.8
[M]+ 301.06145 165.4
[M]- 301.06255 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.