CID 65917000

1461715-02-5

Structural Information

Molecular Formula

C₈H₁₁F₃O

SMILES

C1CC(CC(C1)C(F)(F)F)C=O

InChI

InChI=1S/C8H11F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h5-7H,1-4H2

InChIKey

CRBMZTUNGPEXLG-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)cyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 180.0762 Da
Monoisotopic Mass: 2.5
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]+	181.08348	134.8
[M+Na]+	203.06542	141.4
[M-H]-	179.06892	134.0
[M+NH4]+	198.11002	154.8
[M+K]+	219.03936	139.5
[M+H-H2O]+	163.07346	127.4
[M+HCOO]-	225.07440	151.0
[M+CH3COO]-	239.09005	179.7
[M+Na-2H]-	201.05087	138.7
[M]+	180.07565	127.0
[M]-	180.07675	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe