CID 3049684

N,n-dimethyl-3-(3-(trifluoromethyl)phenyl)-2-propyn-1-amine hydrochloride

Structural Information

Molecular Formula
C12H12F3N
SMILES
CN(C)CC#CC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H12F3N/c1-16(2)8-4-6-10-5-3-7-11(9-10)12(13,14)15/h3,5,7,9H,8H2,1-2H3
InChIKey
XPEMCRJLWRCRAY-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.09218 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.099456 147.2
[M+Na]+ 250.081398 156.6
[M-H]- 226.084904 146.7
[M+NH4]+ 245.126003 163.7
[M+K]+ 266.055338 152.8
[M+H-H2O]+ 210.089440 132.8
[M+HCOO]- 272.090381 162.2
[M+CH3COO]- 286.106031 201.5
[M+Na-2H]- 248.066846 150.5
[M]+ 227.09163142 138.8
[M]- 227.09272858 138.8
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

No patent data available for this compound.