CID 167716302

4-chloro-2-ethynyl-6-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C9H5ClF3NO
SMILES
C#CC1=C(C(=CC(=C1)Cl)OC(F)(F)F)N
InChI
InChI=1S/C9H5ClF3NO/c1-2-5-3-6(10)4-7(8(5)14)15-9(11,12)13/h1,3-4H,14H2
InChIKey
FPYXMJUDQBICHR-UHFFFAOYSA-N
Compound name
4-chloro-2-ethynyl-6-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.00117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.00845 141.8
[M+Na]+ 257.99039 154.5
[M-H]- 233.99389 140.6
[M+NH4]+ 253.03499 158.4
[M+K]+ 273.96433 148.8
[M+H-H2O]+ 217.99843 129.4
[M+HCOO]- 279.99937 152.9
[M+CH3COO]- 294.01502 198.2
[M+Na-2H]- 255.97584 144.9
[M]+ 235.00062 134.5
[M]- 235.00172 134.5
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

No patent data available for this compound.