CID 54707912

Schembl14129691

Structural Information

Molecular Formula
C20H20Cl2N2O3
SMILES
C1CCC2(CC1)CN(C(=O)C3=C(C(=O)C=CN23)O)CC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2O3/c21-14-5-4-13(10-15(14)22)11-23-12-20(7-2-1-3-8-20)24-9-6-16(25)18(26)17(24)19(23)27/h4-6,9-10,26H,1-3,7-8,11-12H2
InChIKey
NQIWOZXBWADBDH-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)methyl]-9-hydroxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclohexane]-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

406.08508 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09236 191.6
[M+Na]+ 429.07430 201.0
[M-H]- 405.07780 196.0
[M+NH4]+ 424.11890 203.7
[M+K]+ 445.04824 193.1
[M+H-H2O]+ 389.08234 182.1
[M+HCOO]- 451.08328 194.7
[M+CH3COO]- 465.09893 199.8
[M+Na-2H]- 427.05975 192.6
[M]+ 406.08453 190.7
[M]- 406.08563 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.