CID 78991

3,3,4,4,4-pentafluorobutan-2-ol

Structural Information

Molecular Formula
C4H5F5O
SMILES
CC(C(C(F)(F)F)(F)F)O
InChI
InChI=1S/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3
InChIKey
BUGIAHXXBFVPGW-UHFFFAOYSA-N
Compound name
3,3,4,4,4-pentafluorobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

349
Patents

164.02606 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03334 125.1
[M+Na]+ 187.01528 133.6
[M-H]- 163.01878 118.1
[M+NH4]+ 182.05988 144.9
[M+K]+ 202.98922 132.6
[M+H-H2O]+ 147.02332 117.8
[M+HCOO]- 209.02426 138.8
[M+CH3COO]- 223.03991 175.6
[M+Na-2H]- 185.00073 129.9
[M]+ 164.02551 116.8
[M]- 164.02661 116.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe