CID 54708906

109418-08-8

Structural Information

Molecular Formula
C16H22N4O4S
SMILES
CC1=CC(=NC2=C1C(=C(N(S2(=O)=O)C)C(=O)N3CCN(CC3)C)O)C
InChI
InChI=1S/C16H22N4O4S/c1-10-9-11(2)17-15-12(10)14(21)13(19(4)25(15,23)24)16(22)20-7-5-18(3)6-8-20/h9,21H,5-8H2,1-4H3
InChIKey
GPKGXJYHPGUJKA-UHFFFAOYSA-N
Compound name
(4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrido[3,2-e]thiazin-3-yl)-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.13617 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14345 183.9
[M+Na]+ 389.12539 193.6
[M-H]- 365.12889 185.1
[M+NH4]+ 384.16999 194.3
[M+K]+ 405.09933 188.7
[M+H-H2O]+ 349.13343 175.7
[M+HCOO]- 411.13437 189.9
[M+CH3COO]- 425.15002 214.3
[M+Na-2H]- 387.11084 183.1
[M]+ 366.13562 185.5
[M]- 366.13672 185.5
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

No patent data available for this compound.