CID 19010951

161404-76-8

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

C1CC(CSC1)C(=O)O

InChI

InChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)

InChIKey

DCMOTEAFHXHTAL-UHFFFAOYSA-N

Compound name

thiane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 146.04015 Da
Monoisotopic Mass: 0.9
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]+	147.04743	128.7
[M+Na]+	169.02937	133.9
[M-H]-	145.03287	130.4
[M+NH4]+	164.07397	149.5
[M+K]+	185.00331	132.4
[M+H-H2O]+	129.03741	123.8
[M+HCOO]-	191.03835	142.7
[M+CH3COO]-	205.05400	168.6
[M+Na-2H]-	167.01482	130.6
[M]+	146.03960	125.2
[M]-	146.04070	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe