CID 16076837

N'-(1-adamantyl)-n-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

Structural Information

Molecular Formula
C20H27F3N2
SMILES
C1C2CC3CC1CC(C2)(C3)NCCNCC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H27F3N2/c21-20(22,23)18-3-1-14(2-4-18)13-24-5-6-25-19-10-15-7-16(11-19)9-17(8-15)12-19/h1-4,15-17,24-25H,5-13H2
InChIKey
JRJYSNNEFFMANK-UHFFFAOYSA-N
Compound name
N'-(1-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21265 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21993 182.8
[M+Na]+ 375.20187 183.2
[M-H]- 351.20537 176.3
[M+NH4]+ 370.24647 201.9
[M+K]+ 391.17581 177.2
[M+H-H2O]+ 335.20991 171.9
[M+HCOO]- 397.21085 186.3
[M+CH3COO]- 411.22650 187.6
[M+Na-2H]- 373.18732 191.7
[M]+ 352.21210 177.8
[M]- 352.21320 177.8
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

No patent data available for this compound.