CID 15643884

5,5-dimethyl-5h,6h,7h-thieno[3,2-b]pyran-7-one

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CC1(CC(=O)C2=C(O1)C=CS2)C

InChI

InChI=1S/C9H10O2S/c1-9(2)5-6(10)8-7(11-9)3-4-12-8/h3-4H,5H2,1-2H3

InChIKey

NGCQGLVSMGNFAB-UHFFFAOYSA-N

Compound name

5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 182.04015 Da
Monoisotopic Mass: 2.0
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]+	183.047426	133.8
[M+Na]+	205.029368	144.0
[M-H]-	181.032874	139.7
[M+NH4]+	200.073973	158.4
[M+K]+	221.003308	142.9
[M+H-H2O]+	165.037410	130.3
[M+HCOO]-	227.038351	150.9
[M+CH3COO]-	241.054001	178.2
[M+Na-2H]-	203.014816	138.8
[M]+	182.03960142	136.8
[M]-	182.04069858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe