CID 328870

4-penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C6H6F6O
SMILES
C=CCC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
InChIKey
VHSCQANAKTXZTG-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

546
Patents

208.03229 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03957 135.8
[M+Na]+ 231.02151 144.6
[M-H]- 207.02501 127.6
[M+NH4]+ 226.06611 153.9
[M+K]+ 246.99545 142.1
[M+H-H2O]+ 191.02955 127.8
[M+HCOO]- 253.03049 147.5
[M+CH3COO]- 267.04614 182.7
[M+Na-2H]- 229.00696 141.1
[M]+ 208.03174 126.2
[M]- 208.03284 126.2
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