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]+ 227.03726 143.9
[M+Na]+ 249.01920 150.9
[M-H]- 225.02270 148.2
[M+NH4]+ 244.06380 160.2
[M+K]+ 264.99314 150.7
[M+H-H2O]+ 209.02724 138.4
[M+HCOO]- 271.02818 157.1
[M+CH3COO]- 285.04383 183.4
[M+Na-2H]- 247.00465 149.8
[M]+ 226.02943 146.6
[M]- 226.03053 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.