CID 129252008

4,4,4-trifluoro-3,3-dimethylbut-1-yne

Structural Information

Molecular Formula
C6H7F3
SMILES
CC(C)(C#C)C(F)(F)F
InChI
InChI=1S/C6H7F3/c1-4-5(2,3)6(7,8)9/h1H,2-3H3
InChIKey
VRUKBZLINUWGOP-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3,3-dimethylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

136.04999 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05727 122.2
[M+Na]+ 159.03921 132.3
[M-H]- 135.04271 118.9
[M+NH4]+ 154.08381 141.8
[M+K]+ 175.01315 131.1
[M+H-H2O]+ 119.04725 110.7
[M+HCOO]- 181.04819 135.0
[M+CH3COO]- 195.06384 183.1
[M+Na-2H]- 157.02466 128.2
[M]+ 136.04944 113.1
[M]- 136.05054 113.1
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