CID 136307

4,4,4-trifluoro-1-butanol

Structural Information

Molecular Formula
C4H7F3O
SMILES
C(CC(F)(F)F)CO
InChI
InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKey
VKRFUGHXKNNIJO-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3789
Patents

128.0449 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.052176 120.6
[M+Na]+ 151.034118 128.9
[M-H]- 127.037624 116.0
[M+NH4]+ 146.078723 142.2
[M+K]+ 167.008058 127.9
[M+H-H2O]+ 111.042160 114.6
[M+HCOO]- 173.043101 139.1
[M+CH3COO]- 187.058751 168.4
[M+Na-2H]- 149.019566 127.2
[M]+ 128.04435142 116.4
[M]- 128.04544858 116.4
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