CID 5601

2-thenoyltrifluoroacetone

Structural Information

Molecular Formula

C₈H₅F₃O₂S

SMILES

C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F

InChI

InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

InChIKey

TXBBUSUXYMIVOS-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 269
References: 4868
Patents: 221.99623 Da
Monoisotopic Mass: 2.2
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]+	223.003506	141.6
[M+Na]+	244.985448	150.1
[M-H]-	220.988954	141.8
[M+NH4]+	240.030053	161.9
[M+K]+	260.959388	147.8
[M+H-H2O]+	204.993490	134.2
[M+HCOO]-	266.994431	156.1
[M+CH3COO]-	281.010081	184.0
[M+Na-2H]-	242.970896	141.6
[M]+	221.99568142	140.4
[M]-	221.99677858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe