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

20
Patents

193.99664 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00392 125.1
[M+Na]+ 216.98586 135.4
[M-H]- 192.98936 117.2
[M+NH4]+ 212.03046 141.9
[M+K]+ 232.95980 134.0
[M+H-H2O]+ 176.99390 110.8
[M+HCOO]- 238.99484 133.0
[M+CH3COO]- 253.01049 190.9
[M+Na-2H]- 214.97131 130.1
[M]+ 193.99609 110.0
[M]- 193.99719 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