CID 2778494

1-ethynyl-4-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C9H5F3O
SMILES
C#CC1=CC=C(C=C1)OC(F)(F)F
InChI
InChI=1S/C9H5F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h1,3-6H
InChIKey
RWWGGRCLMVYXPM-UHFFFAOYSA-N
Compound name
1-ethynyl-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

186.02925 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03653 132.2
[M+Na]+ 209.01847 143.4
[M-H]- 185.02197 131.1
[M+NH4]+ 204.06307 149.9
[M+K]+ 224.99241 139.6
[M+H-H2O]+ 169.02651 118.9
[M+HCOO]- 231.02745 147.1
[M+CH3COO]- 245.04310 189.0
[M+Na-2H]- 207.00392 137.7
[M]+ 186.02870 124.0
[M]- 186.02980 124.0
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