CID 26986262

3-(trifluoromethoxy)phenylacetylene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
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

No literature data available for this compound.

Patent stripe

patents stripe