CID 17854175

405103-19-7

Structural Information

Molecular Formula
C10H10O4S
SMILES
C1CS(=O)(=O)C2=CC=CC=C2C1C(=O)O
InChI
InChI=1S/C10H10O4S/c11-10(12)8-5-6-15(13,14)9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)
InChIKey
SIXDNAOJMRQGSG-UHFFFAOYSA-N
Compound name
1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

226.02998 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 142.5
[M+Na]+ 249.019198 151.3
[M-H]- 225.022704 146.0
[M+NH4]+ 244.063803 163.5
[M+K]+ 264.993138 148.3
[M+H-H2O]+ 209.027240 138.0
[M+HCOO]- 271.028181 157.4
[M+CH3COO]- 285.043831 182.4
[M+Na-2H]- 247.004646 147.5
[M]+ 226.02943142 143.6
[M]- 226.03052858 143.6
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

patents stripe