CID 54683523

Schembl4318858

Structural Information

Molecular Formula
C16H15ClFN3O5S
SMILES
CS(=O)(=O)NC1=CN2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C16H15ClFN3O5S/c1-27(25,26)19-12-8-20-4-5-21(16(24)13(20)15(23)14(12)22)7-9-2-3-11(18)10(17)6-9/h2-3,6,8,19,23H,4-5,7H2,1H3
InChIKey
QIBYXTVSMYQHIR-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]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

415.0405 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04778 189.0
[M+Na]+ 438.02972 199.7
[M-H]- 414.03322 192.1
[M+NH4]+ 433.07432 198.5
[M+K]+ 454.00366 193.0
[M+H-H2O]+ 398.03776 180.9
[M+HCOO]- 460.03870 195.6
[M+CH3COO]- 474.05435 221.5
[M+Na-2H]- 436.01517 190.9
[M]+ 415.03995 193.2
[M]- 415.04105 193.2
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