CID 3862083

247228-33-7

Structural Information

Molecular Formula
C10H10O4S
SMILES
C1COC2=C(O1)C=CC(=C2)SCC(=O)O
InChI
InChI=1S/C10H10O4S/c11-10(12)6-15-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
InChIKey
OKQUASIPWNWBNL-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 143.9
[M+Na]+ 249.019198 150.9
[M-H]- 225.022704 148.2
[M+NH4]+ 244.063803 160.2
[M+K]+ 264.993138 150.7
[M+H-H2O]+ 209.027240 138.4
[M+HCOO]- 271.028181 157.1
[M+CH3COO]- 285.043831 183.4
[M+Na-2H]- 247.004646 149.8
[M]+ 226.02943142 146.6
[M]- 226.03052858 146.6
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.