CID 11394238

Rislenemdaz

Structural Information

Molecular Formula
C19H23FN4O2
SMILES
CC1=CC=C(C=C1)COC(=O)N2CC[C@@H]([C@@H](C2)F)CNC3=NC=CC=N3
InChI
InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
InChIKey
RECBFDWSXWAXHY-IAGOWNOFSA-N
Compound name
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

310
Patents

358.1805 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18778 186.8
[M+Na]+ 381.16972 191.3
[M-H]- 357.17322 190.1
[M+NH4]+ 376.21432 194.3
[M+K]+ 397.14366 185.8
[M+H-H2O]+ 341.17776 173.7
[M+HCOO]- 403.17870 201.9
[M+CH3COO]- 417.19435 216.0
[M+Na-2H]- 379.15517 188.4
[M]+ 358.17995 182.9
[M]- 358.18105 182.9
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