CID 69578

3,3,3-trifluoropropyne

Structural Information

Molecular Formula
C3HF3
SMILES
C#CC(F)(F)F
InChI
InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
InChIKey
PRDFNJUWGIQQBW-UHFFFAOYSA-N
Compound name
3,3,3-trifluoroprop-1-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

5376
Patents

94.00304 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.010316 106.7
[M+Na]+ 116.99226 117.6
[M-H]- 92.995764 103.5
[M+NH4]+ 112.03686 127.7
[M+K]+ 132.96620 116.6
[M+H-H2O]+ 77.000300 95.2
[M+HCOO]- 139.00124 121.8
[M+CH3COO]- 153.01689 175.2
[M+Na-2H]- 114.97771 113.9
[M]+ 94.002491 97.3
[M]- 94.003589 97.3
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