CID 54705283

Schembl4321823

Structural Information

Molecular Formula
C21H23ClFN3O4
SMILES
CC(C)(C)CC(=O)NC1=CN2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C21H23ClFN3O4/c1-21(2,3)9-16(27)24-15-11-25-6-7-26(20(30)17(25)19(29)18(15)28)10-12-4-5-14(23)13(22)8-12/h4-5,8,11,29H,6-7,9-10H2,1-3H3,(H,24,27)
InChIKey
NKUVMWRACQQUGF-UHFFFAOYSA-N
Compound name
N-[2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

435.1361 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14338 202.7
[M+Na]+ 458.12532 211.7
[M-H]- 434.12882 205.4
[M+NH4]+ 453.16992 211.1
[M+K]+ 474.09926 205.2
[M+H-H2O]+ 418.13336 193.4
[M+HCOO]- 480.13430 211.2
[M+CH3COO]- 494.14995 230.6
[M+Na-2H]- 456.11077 202.5
[M]+ 435.13555 205.0
[M]- 435.13665 205.0
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.