CID 55265472

4-ethynyl-3-(trifluoromethyl)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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

No literature data available for this compound.

Patent stripe

patents stripe