CID 86225879

2-ethynyl-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C9H6F3N
SMILES
C#CC1=C(C=CC(=C1)C(F)(F)F)N
InChI
InChI=1S/C9H6F3N/c1-2-6-5-7(9(10,11)12)3-4-8(6)13/h1,3-5H,13H2
InChIKey
RJRLOKZIXGFZET-UHFFFAOYSA-N
Compound name
2-ethynyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

185.04523 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05251 143.5
[M+Na]+ 208.03445 153.5
[M+NH4]+ 203.07905 146.4
[M+K]+ 224.00839 144.5
[M-H]- 184.03795 133.7
[M+Na-2H]- 206.01990 145.1
[M]+ 185.04468 141.3
[M]- 185.04578 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe