CID 9776

2,2,3,3,4,4,4-heptafluoro-1-butanol

Structural Information

Molecular Formula
C4H3F7O
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2
InChIKey
WXJFKAZDSQLPBX-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluorobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

2353
Patents

200.00722 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.014496 130.8
[M+Na]+ 222.996438 139.9
[M-H]- 198.999944 121.5
[M+NH4]+ 218.041043 148.9
[M+K]+ 238.970378 138.1
[M+H-H2O]+ 183.004480 122.0
[M+HCOO]- 245.005421 141.7
[M+CH3COO]- 259.021071 181.5
[M+Na-2H]- 220.981886 136.4
[M]+ 200.00667142 119.7
[M]- 200.00776858 119.7
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