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]+ 186.052506 135.3
[M+Na]+ 208.034448 146.3
[M-H]- 184.037954 133.8
[M+NH4]+ 203.079053 152.6
[M+K]+ 224.008388 141.9
[M+H-H2O]+ 168.042490 122.0
[M+HCOO]- 230.043431 150.1
[M+CH3COO]- 244.059081 191.9
[M+Na-2H]- 206.019896 139.1
[M]+ 185.04468142 124.4
[M]- 185.04577858 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

literature stripe

Patent stripe

patents stripe