CID 108644

3,3,4,4,4-pentafluorobutan-1-ol

Structural Information

Molecular Formula
C4H5F5O
SMILES
C(CO)C(C(F)(F)F)(F)F
InChI
InChI=1S/C4H5F5O/c5-3(6,1-2-10)4(7,8)9/h10H,1-2H2
InChIKey
JPMHUDBOKDBBLG-UHFFFAOYSA-N
Compound name
3,3,4,4,4-pentafluorobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

552
Patents

164.02606 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.033336 125.6
[M+Na]+ 187.015278 134.3
[M-H]- 163.018784 118.5
[M+NH4]+ 182.059883 145.5
[M+K]+ 202.989218 132.9
[M+H-H2O]+ 147.023320 118.2
[M+HCOO]- 209.024261 140.3
[M+CH3COO]- 223.039911 174.8
[M+Na-2H]- 185.000726 131.6
[M]+ 164.02551142 118.0
[M]- 164.02660858 118.0
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