CID 54707933

Schembl4315126

Structural Information

Molecular Formula
C18H18FN3O5S
SMILES
CC(C)S(=O)(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C18H18FN3O5S/c1-11(2)28(26,27)20-14-10-21-7-8-22(9-12-3-5-13(19)6-4-12)18(25)15(21)17(24)16(14)23/h3-8,10-11,20,24H,9H2,1-2H3
InChIKey
SWGMHNKCULNVPZ-UHFFFAOYSA-N
Compound name
N-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]propane-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

407.09512 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10240 191.2
[M+Na]+ 430.08434 201.3
[M-H]- 406.08784 194.5
[M+NH4]+ 425.12894 199.9
[M+K]+ 446.05828 195.4
[M+H-H2O]+ 390.09238 181.7
[M+HCOO]- 452.09332 203.4
[M+CH3COO]- 466.10897 222.7
[M+Na-2H]- 428.06979 193.9
[M]+ 407.09457 195.5
[M]- 407.09567 195.5
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