CID 22897976

1-ethynyl-2,4,5-trifluorobenzene

Structural Information

Molecular Formula
C8H3F3
SMILES
C#CC1=CC(=C(C=C1F)F)F
InChI
InChI=1S/C8H3F3/c1-2-5-3-7(10)8(11)4-6(5)9/h1,3-4H
InChIKey
GFSHMVIJBUJEKV-UHFFFAOYSA-N
Compound name
1-ethynyl-2,4,5-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

156.01869 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.02597 119.9
[M+Na]+ 179.00791 132.8
[M-H]- 155.01141 119.4
[M+NH4]+ 174.05251 139.1
[M+K]+ 194.98185 128.4
[M+H-H2O]+ 139.01595 107.1
[M+HCOO]- 201.01689 136.4
[M+CH3COO]- 215.03254 186.9
[M+Na-2H]- 176.99336 124.6
[M]+ 156.01814 111.5
[M]- 156.01924 111.5
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