CID 19010944

Thiane-2-carboxylic acid

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

C1CCSC(C1)C(=O)O

InChI

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

InChIKey

ONPZMTBFHFTVIN-UHFFFAOYSA-N

Compound name

thiane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 146.04015 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]+	147.047426	128.7
[M+Na]+	169.029368	133.9
[M-H]-	145.032874	130.4
[M+NH4]+	164.073973	149.5
[M+K]+	185.003308	132.4
[M+H-H2O]+	129.037410	123.8
[M+HCOO]-	191.038351	142.7
[M+CH3COO]-	205.054001	168.6
[M+Na-2H]-	167.014816	130.6
[M]+	146.03960142	125.2
[M]-	146.04069858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe