CID 16218253

912617-68-6

Structural Information

Molecular Formula
C9H4F4O
SMILES
C#CC1=CC(=C(C=C1)OC(F)(F)F)F
InChI
InChI=1S/C9H4F4O/c1-2-6-3-4-8(7(10)5-6)14-9(11,12)13/h1,3-5H
InChIKey
MTPNHEDDMZRILD-UHFFFAOYSA-N
Compound name
4-ethynyl-2-fluoro-1-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

204.01982 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02710 132.5
[M+Na]+ 227.00904 144.4
[M-H]- 203.01254 130.4
[M+NH4]+ 222.05364 149.6
[M+K]+ 242.98298 140.4
[M+H-H2O]+ 187.01708 118.5
[M+HCOO]- 249.01802 146.4
[M+CH3COO]- 263.03367 192.6
[M+Na-2H]- 224.99449 136.9
[M]+ 204.01927 123.5
[M]- 204.02037 123.5
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