CID 54705335

Schembl4323883

Structural Information

Molecular Formula
C20H14ClN3O4S
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)NC(=O)C4=CC=CS4
InChI
InChI=1S/C20H14ClN3O4S/c21-13-4-1-3-12(9-13)10-24-7-6-23-11-14(17(25)18(26)16(23)20(24)28)22-19(27)15-5-2-8-29-15/h1-9,11,26H,10H2,(H,22,27)
InChIKey
CPYPCSSUYIUFAD-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

427.03937 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.04665 196.0
[M+Na]+ 450.02859 208.2
[M-H]- 426.03209 204.8
[M+NH4]+ 445.07319 206.8
[M+K]+ 466.00253 200.4
[M+H-H2O]+ 410.03663 187.9
[M+HCOO]- 472.03757 209.2
[M+CH3COO]- 486.05322 206.5
[M+Na-2H]- 448.01404 197.1
[M]+ 427.03882 204.0
[M]- 427.03992 204.0
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

patents stripe