CID 59226574

5-(trifluoromethyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula

C₇H₇F₃O₂

SMILES

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

InChI

InChI=1S/C7H7F3O2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h4H,1-3H2

InChIKey

RECFBOFLRZHLSU-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 180.03981 Da
Monoisotopic Mass: 1.0
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]+	181.04709	130.9
[M+Na]+	203.02903	139.1
[M-H]-	179.03253	130.7
[M+NH4]+	198.07363	151.0
[M+K]+	219.00297	137.4
[M+H-H2O]+	163.03707	123.9
[M+HCOO]-	225.03801	147.9
[M+CH3COO]-	239.05366	178.9
[M+Na-2H]-	201.01448	134.9
[M]+	180.03926	123.9
[M]-	180.04036	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe