CID 11332471

1,1,1-trifluorobutan-2-ol

Structural Information

Molecular Formula
C4H7F3O
SMILES
CCC(C(F)(F)F)O
InChI
InChI=1S/C4H7F3O/c1-2-3(8)4(5,6)7/h3,8H,2H2,1H3
InChIKey
IBWNUWSYEJOUAH-UHFFFAOYSA-N
Compound name
1,1,1-trifluorobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

503
Patents

128.0449 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.052176 120.6
[M+Na]+ 151.034118 128.6
[M-H]- 127.037624 116.1
[M+NH4]+ 146.078723 142.1
[M+K]+ 167.008058 128.1
[M+H-H2O]+ 111.042160 114.7
[M+HCOO]- 173.043101 138.1
[M+CH3COO]- 187.058751 169.3
[M+Na-2H]- 149.019566 125.9
[M]+ 128.04435142 115.7
[M]- 128.04544858 115.7
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