CID 11416092

(1r,3s,5s)-8-benzyl-3-(3-isopropyl-5-methyl-4h-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

Structural Information

Molecular Formula
C20H28N4
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC4=CC=CC=C4)C(C)C
InChI
InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19?
InChIKey
YHGHRIAZABSSGB-DFNIBXOVSA-N
Compound name
(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

324.23138 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23866 183.2
[M+Na]+ 347.22060 189.2
[M-H]- 323.22410 186.8
[M+NH4]+ 342.26520 197.0
[M+K]+ 363.19454 183.6
[M+H-H2O]+ 307.22864 172.6
[M+HCOO]- 369.22958 196.0
[M+CH3COO]- 383.24523 191.8
[M+Na-2H]- 345.20605 179.7
[M]+ 324.23083 181.4
[M]- 324.23193 181.4
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