CID 4348295

1-ethynyl-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H5F3
SMILES
C#CC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChIKey
XTKBMZQCDBHHKY-UHFFFAOYSA-N
Compound name
1-ethynyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1179
Patents

170.03433 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04161 129.5
[M+Na]+ 193.02355 140.8
[M-H]- 169.02705 128.4
[M+NH4]+ 188.06815 147.8
[M+K]+ 208.99749 136.4
[M+H-H2O]+ 153.03159 116.4
[M+HCOO]- 215.03253 144.1
[M+CH3COO]- 229.04818 187.3
[M+Na-2H]- 191.00900 134.9
[M]+ 170.03378 120.0
[M]- 170.03488 120.0
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