CID 58839916

Tfp3pa

Structural Information

Molecular Formula
C17H13F3
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C17H13F3/c1-2-3-12-4-6-13(7-5-12)8-9-14-10-15(18)17(20)16(19)11-14/h4-7,10-11H,2-3H2,1H3
InChIKey
YAVFPQYGLBXMEL-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[2-(4-propylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.09692 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.10420 157.3
[M+Na]+ 297.08614 169.3
[M-H]- 273.08964 158.3
[M+NH4]+ 292.13074 172.1
[M+K]+ 313.06008 161.0
[M+H-H2O]+ 257.09418 142.1
[M+HCOO]- 319.09512 172.1
[M+CH3COO]- 333.11077 206.9
[M+Na-2H]- 295.07159 158.4
[M]+ 274.09637 149.4
[M]- 274.09747 149.4
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