CID 22985985

Methyl tetrahydrothiopyran-4-carboxylate

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

COC(=O)C1CCSCC1

InChI

InChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3

InChIKey

OCBOIQWPCVXVKT-UHFFFAOYSA-N

Compound name

methyl thiane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 160.0558 Da
Monoisotopic Mass: 1.2
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	132.9
[M+Na]+	183.04502	138.1
[M-H]-	159.04852	135.9
[M+NH4]+	178.08962	153.9
[M+K]+	199.01896	137.4
[M+H-H2O]+	143.05306	127.5
[M+HCOO]-	205.05400	148.1
[M+CH3COO]-	219.06965	173.6
[M+Na-2H]-	181.03047	134.7
[M]+	160.05525	131.5
[M]-	160.05635	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe