CID 165942276

2703779-05-7

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

CC1C(CCCS1)C(=O)O

InChI

InChI=1S/C7H12O2S/c1-5-6(7(8)9)3-2-4-10-5/h5-6H,2-4H2,1H3,(H,8,9)

InChIKey

UBYKRQXZTLJFIO-UHFFFAOYSA-N

Compound name

2-methylthiane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.0558 Da
Monoisotopic Mass: 1.3
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]+	161.06308	132.7
[M+Na]+	183.04502	142.2
[M+NH4]+	178.08962	141.5
[M+K]+	199.01896	135.5
[M-H]-	159.04852	133.9
[M+Na-2H]-	181.03047	136.2
[M]+	160.05525	134.6
[M]-	160.05635	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.