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]+ 186.052506 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

No literature data available for this compound.

Patent stripe

patents stripe