CID 45084954

Trans-4-(fluoromethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13FO2
SMILES
C1CC(CCC1CF)C(=O)O
InChI
InChI=1S/C8H13FO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKey
PLMBFNBIOFVPOP-UHFFFAOYSA-N
Compound name
4-(fluoromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

160.08995 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.097226 133.2
[M+Na]+ 183.079168 138.4
[M-H]- 159.082674 133.4
[M+NH4]+ 178.123773 153.1
[M+K]+ 199.053108 137.0
[M+H-H2O]+ 143.087210 127.3
[M+HCOO]- 205.088151 150.8
[M+CH3COO]- 219.103801 174.6
[M+Na-2H]- 181.064616 135.9
[M]+ 160.08940142 127.3
[M]- 160.09049858 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe