CID 3040995

Brn 0995627

Structural Information

Molecular Formula
C13H11N3OS
SMILES
C1C(=O)N(C2=NC=CN=C2S1)CC3=CC=CC=C3
InChI
InChI=1S/C13H11N3OS/c17-11-9-18-13-12(14-6-7-15-13)16(11)8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKey
ADAARRLAMVQUDY-UHFFFAOYSA-N
Compound name
4-benzylpyrazino[2,3-b][1,4]thiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0623 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.069576 155.0
[M+Na]+ 280.051518 164.2
[M-H]- 256.055024 158.4
[M+NH4]+ 275.096123 169.2
[M+K]+ 296.025458 158.6
[M+H-H2O]+ 240.059560 145.9
[M+HCOO]- 302.060501 168.2
[M+CH3COO]- 316.076151 166.1
[M+Na-2H]- 278.036966 160.5
[M]+ 257.06175142 154.9
[M]- 257.06284858 154.9
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.