CID 2987976

92993-42-5

Structural Information

Molecular Formula
C9H12F3N3
SMILES
C1=CC(=NC=C1C(F)(F)F)NCCCN
InChI
InChI=1S/C9H12F3N3/c10-9(11,12)7-2-3-8(15-6-7)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,14,15)
InChIKey
IVDLNVVMUHDZMU-UHFFFAOYSA-N
Compound name
N'-[5-(trifluoromethyl)pyridin-2-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

219.09833 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.10561 145.3
[M+Na]+ 242.08755 152.7
[M+NH4]+ 237.13215 150.3
[M+K]+ 258.06149 147.9
[M-H]- 218.09105 142.7
[M+Na-2H]- 240.07300 149.5
[M]+ 219.09778 145.1
[M]- 219.09888 145.1
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