CID 480119

5-methylthio-2-(beta-d-glucopyranosyl)-4h-1,2,4,6-thiatriazin-3-one 1,1-dioxide

Structural Information

Molecular Formula
C9H15N3O8S2
SMILES
CSC1=NS(=O)(=O)N(C(=O)N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C9H15N3O8S2/c1-21-8-10-9(17)12(22(18,19)11-8)7-6(16)5(15)4(14)3(2-13)20-7/h3-7,13-16H,2H2,1H3,(H,10,11,17)/t3-,4-,5+,6-,7-/m1/s1
InChIKey
JSUVPMSGIJEHCB-XUUWZHRGSA-N
Compound name
5-methylsulfanyl-1,1-dioxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-1,2,4,6-thiatriazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.03006 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.03734 170.4
[M+Na]+ 380.01928 177.0
[M-H]- 356.02278 166.5
[M+NH4]+ 375.06388 177.0
[M+K]+ 395.99322 172.5
[M+H-H2O]+ 340.02732 165.3
[M+HCOO]- 402.02826 168.6
[M+CH3COO]- 416.04391 198.7
[M+Na-2H]- 378.00473 169.5
[M]+ 357.02951 169.4
[M]- 357.03061 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.