CID 2743002

Cyto11f2

Structural Information

Molecular Formula

C₁₂H₉F₃O₂S₂

SMILES

CC1=CSC2=C1C(=C(S2)C(=O)CC(=O)C(F)(F)F)C

InChI

InChI=1S/C12H9F3O2S2/c1-5-4-18-11-9(5)6(2)10(19-11)7(16)3-8(17)12(13,14)15/h4H,3H2,1-2H3

InChIKey

PSBOUGLMMMITRO-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-4,4,4-trifluorobutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 305.9996 Da
Monoisotopic Mass: 4.7
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]+	307.006876	163.0
[M+Na]+	328.988818	174.6
[M-H]-	304.992324	165.0
[M+NH4]+	324.033423	183.9
[M+K]+	344.962758	170.2
[M+H-H2O]+	288.996860	157.2
[M+HCOO]-	350.997801	172.7
[M+CH3COO]-	365.013451	201.2
[M+Na-2H]-	326.974266	159.6
[M]+	305.99905142	167.3
[M]-	306.00014858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.