CID 2782616

3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne

Structural Information

Molecular Formula
C5HF7
SMILES
C#CC(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C5HF7/c1-2-3(6,4(7,8)9)5(10,11)12/h1H
InChIKey
XVWWKXCMZXAERD-UHFFFAOYSA-N
Compound name
3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

193.99664 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.003916 125.1
[M+Na]+ 216.985858 135.4
[M-H]- 192.989364 117.2
[M+NH4]+ 212.030463 141.9
[M+K]+ 232.959798 134.0
[M+H-H2O]+ 176.993900 110.8
[M+HCOO]- 238.994841 133.0
[M+CH3COO]- 253.010491 190.9
[M+Na-2H]- 214.971306 130.1
[M]+ 193.99609142 110.0
[M]- 193.99718858 110.0
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