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 135.3
[M+Na]+ 208.03445 146.3
[M-H]- 184.03795 133.8
[M+NH4]+ 203.07905 152.6
[M+K]+ 224.00839 141.9
[M+H-H2O]+ 168.04249 122.0
[M+HCOO]- 230.04343 150.1
[M+CH3COO]- 244.05908 191.9
[M+Na-2H]- 206.01990 139.1
[M]+ 185.04468 124.4
[M]- 185.04578 124.4
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