CID 121903

Piquindone

Structural Information

Molecular Formula
C15H22N2O
SMILES
CCC1=C(NC2=C1C(=O)[C@@H]3CN(CC[C@H]3C2)C)C
InChI
InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1
InChIKey
PVZMYDPRVUCJKV-CMPLNLGQSA-N
Compound name
(4aS,8aS)-3-ethyl-2,6-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

298
Patents

246.17322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.18050 161.0
[M+Na]+ 269.16244 168.9
[M-H]- 245.16594 162.0
[M+NH4]+ 264.20704 179.7
[M+K]+ 285.13638 163.6
[M+H-H2O]+ 229.17048 154.1
[M+HCOO]- 291.17142 174.3
[M+CH3COO]- 305.18707 171.5
[M+Na-2H]- 267.14789 161.2
[M]+ 246.17267 157.4
[M]- 246.17377 157.4
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