CID 61644588

1-(trifluoromethyl)cycloheptan-1-ol

Structural Information

Molecular Formula

C₈H₁₃F₃O

SMILES

C1CCCC(CC1)(C(F)(F)F)O

InChI

InChI=1S/C8H13F3O/c9-8(10,11)7(12)5-3-1-2-4-6-7/h12H,1-6H2

InChIKey

FSAPEXREYIZHBS-UHFFFAOYSA-N

Compound name

1-(trifluoromethyl)cycloheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 182.09184 Da
Monoisotopic Mass: 2.8
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]+	183.09912	126.8
[M+Na]+	205.08106	130.7
[M-H]-	181.08456	125.9
[M+NH4]+	200.12566	146.3
[M+K]+	221.05500	132.8
[M+H-H2O]+	165.08910	121.0
[M+HCOO]-	227.09004	141.0
[M+CH3COO]-	241.10569	178.5
[M+Na-2H]-	203.06651	132.3
[M]+	182.09129	115.1
[M]-	182.09239	115.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe