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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.037256	143.4
[M+Na]+	249.019198	154.2
[M-H]-	225.022704	147.7
[M+NH4]+	244.063803	166.7
[M+K]+	264.993138	151.0
[M+H-H2O]+	209.027240	140.1
[M+HCOO]-	271.028181	160.4
[M+CH3COO]-	285.043831	183.1
[M+Na-2H]-	247.004646	146.3
[M]+	226.02943142	147.2
[M]-	226.03052858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.