CID 16076363

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

Structural Information

Molecular Formula
C20H27F3N2O
SMILES
C1C2CC3CC1CC(C2)C3NCCNCC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C20H27F3N2O/c21-20(22,23)26-18-3-1-13(2-4-18)12-24-5-6-25-19-16-8-14-7-15(10-16)11-17(19)9-14/h1-4,14-17,19,24-25H,5-12H2
InChIKey
UJFYTKOVEZLQBI-UHFFFAOYSA-N
Compound name
N'-(2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.20755 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21483 184.7
[M+Na]+ 391.19677 184.4
[M-H]- 367.20027 178.2
[M+NH4]+ 386.24137 201.3
[M+K]+ 407.17071 179.4
[M+H-H2O]+ 351.20481 174.4
[M+HCOO]- 413.20575 188.3
[M+CH3COO]- 427.22140 189.2
[M+Na-2H]- 389.18222 192.5
[M]+ 368.20700 181.2
[M]- 368.20810 181.2
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.