CID 122552790

3-(4,4-difluorocyclohexyl)propan-1-ol

Structural Information

Molecular Formula
C9H16F2O
SMILES
C1CC(CCC1CCCO)(F)F
InChI
InChI=1S/C9H16F2O/c10-9(11)5-3-8(4-6-9)2-1-7-12/h8,12H,1-7H2
InChIKey
SWXYDJCBHIPAKI-UHFFFAOYSA-N
Compound name
3-(4,4-difluorocyclohexyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

178.11693 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.12421 138.3
[M+Na]+ 201.10615 144.0
[M-H]- 177.10965 137.2
[M+NH4]+ 196.15075 159.6
[M+K]+ 217.08009 141.8
[M+H-H2O]+ 161.11419 132.0
[M+HCOO]- 223.11513 155.0
[M+CH3COO]- 237.13078 178.0
[M+Na-2H]- 199.09160 142.2
[M]+ 178.11638 131.7
[M]- 178.11748 131.7
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