CID 154104

Pumosetrag

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
C1CN2CCC1[C@H](C2)NC(=O)C3=CNC4=C(C3=O)SC=C4
InChI
InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKey
AFUWQWYPPZFWCO-LBPRGKRZSA-N
Compound name
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

343
Patents

303.10416 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 159.2
[M+Na]+ 326.09338 169.6
[M+NH4]+ 321.13798 169.0
[M+K]+ 342.06732 162.8
[M-H]- 302.09688 158.5
[M+Na-2H]- 324.07883 158.4
[M]+ 303.10361 160.7
[M]- 303.10471 160.7
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