CID 2782373

3,3,4,4,5,5,5-heptafluoropent-1-yne

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
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 124.9
[M+Na]+ 216.985858 135.1
[M-H]- 192.989364 116.9
[M+NH4]+ 212.030463 141.6
[M+K]+ 232.959798 133.6
[M+H-H2O]+ 176.993900 110.5
[M+HCOO]- 238.994841 132.7
[M+CH3COO]- 253.010491 191.5
[M+Na-2H]- 214.971306 129.9
[M]+ 193.99609142 109.8
[M]- 193.99718858 109.8
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