CID 11194673

30923-69-4

Structural Information

Molecular Formula

C₇H₇F₃O₂

SMILES

C1CC1C(=O)CC(=O)C(F)(F)F

InChI

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

InChIKey

LTTCLMXHNACGKU-UHFFFAOYSA-N

Compound name

1-cyclopropyl-4,4,4-trifluorobutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 180.03981 Da
Monoisotopic Mass: 1.4
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	128.3
[M+Na]+	203.02903	137.5
[M-H]-	179.03253	129.3
[M+NH4]+	198.07363	143.3
[M+K]+	219.00297	135.3
[M+H-H2O]+	163.03707	120.5
[M+HCOO]-	225.03801	146.6
[M+CH3COO]-	239.05366	183.6
[M+Na-2H]-	201.01448	132.4
[M]+	180.03926	127.3
[M]-	180.04036	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe