CID 3816361

T-butyl4-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}piperazine carboxylate

Structural Information

Molecular Formula
C18H26F3N3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(CN)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15(12-22)13-4-6-14(7-5-13)18(19,20)21/h4-7,15H,8-12,22H2,1-3H3
InChIKey
HAMPKJFJUJORMC-UHFFFAOYSA-N
Compound name
tert-butyl 4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

373.19772 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.20500 189.5
[M+Na]+ 396.18694 193.1
[M-H]- 372.19044 188.0
[M+NH4]+ 391.23154 198.2
[M+K]+ 412.16088 189.6
[M+H-H2O]+ 356.19498 178.1
[M+HCOO]- 418.19592 198.1
[M+CH3COO]- 432.21157 218.4
[M+Na-2H]- 394.17239 188.4
[M]+ 373.19717 181.9
[M]- 373.19827 181.9
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

patents stripe