CID 131507365

2092286-66-1

Structural Information

Molecular Formula

C₇H₁₀O₄S

SMILES

C1C(CC12CS(=O)(=O)C2)C(=O)O

InChI

InChI=1S/C7H10O4S/c8-6(9)5-1-7(2-5)3-12(10,11)4-7/h5H,1-4H2,(H,8,9)

InChIKey

AUUBVSVUCMPSKW-UHFFFAOYSA-N

Compound name

2,2-dioxo-2lambda6-thiaspiro[3.3]heptane-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 190.02998 Da
Monoisotopic Mass: -0.5
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]+	191.037256	127.8
[M+Na]+	213.019198	131.4
[M-H]-	189.022704	131.7
[M+NH4]+	208.063803	136.8
[M+K]+	228.993138	135.6
[M+H-H2O]+	173.027240	115.4
[M+HCOO]-	235.028181	140.0
[M+CH3COO]-	249.043831	188.1
[M+Na-2H]-	211.004646	131.4
[M]+	190.02943142	144.5
[M]-	190.03052858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe