CID 4962478

854357-34-9

Structural Information

Molecular Formula
C11H7ClO4S
SMILES
C1COC2=C(O1)C=C3C(=C2)SC(=C3Cl)C(=O)O
InChI
InChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)
InChIKey
YANVGPUCJYUCGY-UHFFFAOYSA-N
Compound name
8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.97537 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.98265 151.0
[M+Na]+ 292.96459 162.6
[M-H]- 268.96809 157.7
[M+NH4]+ 288.00919 170.1
[M+K]+ 308.93853 160.3
[M+H-H2O]+ 252.97263 148.2
[M+HCOO]- 314.97357 161.4
[M+CH3COO]- 328.98922 164.7
[M+Na-2H]- 290.95004 156.1
[M]+ 269.97482 158.4
[M]- 269.97592 158.4
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.