CID 50998817

4-ethynyl-1-fluoro-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H4F4
SMILES
C#CC1=CC(=C(C=C1)F)C(F)(F)F
InChI
InChI=1S/C9H4F4/c1-2-6-3-4-8(10)7(5-6)9(11,12)13/h1,3-5H
InChIKey
MYAWPMWHWQYGMT-UHFFFAOYSA-N
Compound name
4-ethynyl-1-fluoro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

188.02492 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03220 129.8
[M+Na]+ 211.01414 141.7
[M-H]- 187.01764 127.7
[M+NH4]+ 206.05874 147.5
[M+K]+ 226.98808 137.2
[M+H-H2O]+ 171.02218 116.0
[M+HCOO]- 233.02312 143.5
[M+CH3COO]- 247.03877 190.9
[M+Na-2H]- 208.99959 134.2
[M]+ 188.02437 119.4
[M]- 188.02547 119.4
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