CID 117200753

1893315-30-4

Structural Information

Molecular Formula
C10H10O4S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)C(C2)C(=O)O
InChI
InChI=1S/C10H10O4S/c1-6-2-3-8-7(4-6)5-9(10(11)12)15(8,13)14/h2-4,9H,5H2,1H3,(H,11,12)
InChIKey
JJSGCVHXVXTUOI-UHFFFAOYSA-N
Compound name
5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxylic 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 146.5
[M+Na]+ 249.01920 157.0
[M+NH4]+ 244.06380 155.5
[M+K]+ 264.99314 150.4
[M-H]- 225.02270 146.5
[M+Na-2H]- 247.00465 150.8
[M]+ 226.02943 148.4
[M]- 226.03053 148.4
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.