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]+ 228.09946 147.2
[M+Na]+ 250.08140 156.6
[M-H]- 226.08490 146.7
[M+NH4]+ 245.12600 163.7
[M+K]+ 266.05534 152.8
[M+H-H2O]+ 210.08944 132.8
[M+HCOO]- 272.09038 162.2
[M+CH3COO]- 286.10603 201.5
[M+Na-2H]- 248.06685 150.5
[M]+ 227.09163 138.8
[M]- 227.09273 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.