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 143.4
[M+Na]+ 249.01920 154.2
[M-H]- 225.02270 147.7
[M+NH4]+ 244.06380 166.7
[M+K]+ 264.99314 151.0
[M+H-H2O]+ 209.02724 140.1
[M+HCOO]- 271.02818 160.4
[M+CH3COO]- 285.04383 183.1
[M+Na-2H]- 247.00465 146.3
[M]+ 226.02943 147.2
[M]- 226.03053 147.2
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.