CID 54683563

Schembl14129757

Structural Information

Molecular Formula
C18H14ClN5O3
SMILES
CN1C(=NC=N1)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H14ClN5O3/c1-22-17(20-10-21-22)13-9-23-5-6-24(8-11-3-2-4-12(19)7-11)18(27)14(23)16(26)15(13)25/h2-7,9-10,26H,8H2,1H3
InChIKey
LWZPAOOKXCAPRF-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(2-methyl-1,2,4-triazol-3-yl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

383.07852 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08580 189.4
[M+Na]+ 406.06774 204.0
[M-H]- 382.07124 194.3
[M+NH4]+ 401.11234 197.5
[M+K]+ 422.04168 195.3
[M+H-H2O]+ 366.07578 177.9
[M+HCOO]- 428.07672 202.8
[M+CH3COO]- 442.09237 199.7
[M+Na-2H]- 404.05319 192.0
[M]+ 383.07797 196.0
[M]- 383.07907 196.0
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.