CID 165706649

1-(but-3-yn-1-yl)-2,4-difluorobenzene

Structural Information

Molecular Formula
C10H8F2
SMILES
C#CCCC1=C(C=C(C=C1)F)F
InChI
InChI=1S/C10H8F2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h1,5-7H,3-4H2
InChIKey
SLXBAUSTFQZJEN-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-2,4-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.0594 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.06668 127.9
[M+Na]+ 189.04862 139.4
[M-H]- 165.05212 128.1
[M+NH4]+ 184.09322 146.7
[M+K]+ 205.02256 134.7
[M+H-H2O]+ 149.05666 115.4
[M+HCOO]- 211.05760 144.7
[M+CH3COO]- 225.07325 188.8
[M+Na-2H]- 187.03407 132.7
[M]+ 166.05885 120.9
[M]- 166.05995 120.9
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

No patent data available for this compound.