CID 54683539

Schembl14129659

Structural Information

Molecular Formula
C17H12ClN5O3
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C4=NC=NN4
InChI
InChI=1S/C17H12ClN5O3/c18-11-3-1-2-10(6-11)7-23-5-4-22-8-12(16-19-9-20-21-16)14(24)15(25)13(22)17(23)26/h1-6,8-9,25H,7H2,(H,19,20,21)
InChIKey
TWPKHJVJAWXOHJ-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(1H-1,2,4-triazol-5-yl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

369.06287 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07015 183.9
[M+Na]+ 392.05209 197.7
[M-H]- 368.05559 187.3
[M+NH4]+ 387.09669 191.7
[M+K]+ 408.02603 188.4
[M+H-H2O]+ 352.06013 172.8
[M+HCOO]- 414.06107 196.3
[M+CH3COO]- 428.07672 193.7
[M+Na-2H]- 390.03754 187.6
[M]+ 369.06232 188.2
[M]- 369.06342 188.2
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

patents stripe