CID 71371239

648-25-9

Structural Information

Molecular Formula
C6H7F3O
SMILES
CCC(C#C)(C(F)(F)F)O
InChI
InChI=1S/C6H7F3O/c1-3-5(10,4-2)6(7,8)9/h1,10H,4H2,2H3
InChIKey
GRDZDJKDTAVDCQ-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)pent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

152.0449 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05218 126.5
[M+Na]+ 175.03412 136.1
[M-H]- 151.03762 121.8
[M+NH4]+ 170.07872 144.8
[M+K]+ 191.00806 134.6
[M+H-H2O]+ 135.04216 115.0
[M+HCOO]- 197.04310 138.1
[M+CH3COO]- 211.05875 182.3
[M+Na-2H]- 173.01957 132.0
[M]+ 152.04435 116.9
[M]- 152.04545 116.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe