CID 22709071

5-ethynyl-1,2,3-trifluorobenzene

Structural Information

Molecular Formula
C8H3F3
SMILES
C#CC1=CC(=C(C(=C1)F)F)F
InChI
InChI=1S/C8H3F3/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H
InChIKey
BZXWRVPVZZZAKB-UHFFFAOYSA-N
Compound name
5-ethynyl-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
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

literature stripe

Patent stripe

patents stripe