CID 54705367

Schembl14129916

Structural Information

Molecular Formula
C18H13ClFN5O3
SMILES
CN1C(=NC=N1)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H13ClFN5O3/c1-23-17(21-9-22-23)11-8-24-4-5-25(18(28)14(24)16(27)15(11)26)7-10-2-3-13(20)12(19)6-10/h2-6,8-9,27H,7H2,1H3
InChIKey
WTDUUBBWPYMJDE-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)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

401.0691 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07638 192.5
[M+Na]+ 424.05832 208.1
[M-H]- 400.06182 196.5
[M+NH4]+ 419.10292 200.2
[M+K]+ 440.03226 198.9
[M+H-H2O]+ 384.06636 180.4
[M+HCOO]- 446.06730 204.9
[M+CH3COO]- 460.08295 202.6
[M+Na-2H]- 422.04377 193.9
[M]+ 401.06855 198.8
[M]- 401.06965 198.8
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.