CID 6496750

881044-58-2

Structural Information

Molecular Formula
C11H12O6S
SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C11H12O6S/c12-11(13)3-6-18(14,15)8-1-2-9-10(7-8)17-5-4-16-9/h1-2,7H,3-6H2,(H,12,13)
InChIKey
SYGGMOZNASWJKR-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

272.03546 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04274 153.3
[M+Na]+ 295.02468 160.2
[M-H]- 271.02818 157.6
[M+NH4]+ 290.06928 167.4
[M+K]+ 310.99862 160.3
[M+H-H2O]+ 255.03272 147.9
[M+HCOO]- 317.03366 165.4
[M+CH3COO]- 331.04931 189.9
[M+Na-2H]- 293.01013 160.2
[M]+ 272.03491 157.4
[M]- 272.03601 157.4
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

patents stripe