CID 132337

Sc-53116

Structural Information

Molecular Formula
C16H22ClN3O2
SMILES
COC1=CC(=C(C=C1C(=O)NC[C@@H]2CCN3[C@H]2CCC3)Cl)N
InChI
InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-9-10-4-6-20-5-2-3-14(10)20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14-/m0/s1
InChIKey
GAYSOZKZPOVDSB-HZMBPMFUSA-N
Compound name
4-amino-5-chloro-N-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

109
Patents

323.14005 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14733 174.0
[M+Na]+ 346.12927 182.6
[M+NH4]+ 341.17387 181.5
[M+K]+ 362.10321 180.3
[M-H]- 322.13277 177.0
[M+Na-2H]- 344.11472 176.7
[M]+ 323.13950 175.9
[M]- 323.14060 175.9
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