CID 165824154

1-chloro-2-ethynyl-4-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C9H4ClF3O
SMILES
C#CC1=C(C=CC(=C1)OC(F)(F)F)Cl
InChI
InChI=1S/C9H4ClF3O/c1-2-6-5-7(3-4-8(6)10)14-9(11,12)13/h1,3-5H
InChIKey
KWULMZXFHNZMPG-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynyl-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.99028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.99756 135.6
[M+Na]+ 242.97950 148.5
[M-H]- 218.98300 134.7
[M+NH4]+ 238.02410 153.1
[M+K]+ 258.95344 142.8
[M+H-H2O]+ 202.98754 123.2
[M+HCOO]- 264.98848 146.5
[M+CH3COO]- 279.00413 193.4
[M+Na-2H]- 240.96495 140.2
[M]+ 219.98973 129.6
[M]- 219.99083 129.6
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

No patent data available for this compound.