CID 172915637

At46690

Structural Information

Molecular Formula
C9H5F4N
SMILES
C#CC1=C(C(=CC(=C1)F)C(F)(F)F)N
InChI
InChI=1S/C9H5F4N/c1-2-5-3-6(10)4-7(8(5)14)9(11,12)13/h1,3-4H,14H2
InChIKey
LPEAPSHJNQBOGW-UHFFFAOYSA-N
Compound name
2-ethynyl-4-fluoro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.03581 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.04309 135.7
[M+Na]+ 226.02503 147.5
[M-H]- 202.02853 133.3
[M+NH4]+ 221.06963 152.5
[M+K]+ 241.99897 143.0
[M+H-H2O]+ 186.03307 121.8
[M+HCOO]- 248.03401 149.6
[M+CH3COO]- 262.04966 195.5
[M+Na-2H]- 224.01048 138.5
[M]+ 203.03526 124.0
[M]- 203.03636 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

No patent data available for this compound.