CID 1226543

3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid

Structural Information

Molecular Formula
C15H13NO6S
SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)16-23(19,20)12-4-5-13-14(9-12)22-7-6-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
InChIKey
ZOJIHMPEOUAVKG-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.04636 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05364 169.8
[M+Na]+ 358.03558 176.2
[M-H]- 334.03908 177.1
[M+NH4]+ 353.08018 180.6
[M+K]+ 374.00952 175.2
[M+H-H2O]+ 318.04362 162.6
[M+HCOO]- 380.04456 182.9
[M+CH3COO]- 394.06021 204.8
[M+Na-2H]- 356.02103 177.1
[M]+ 335.04581 172.3
[M]- 335.04691 172.3
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.