CID 912224

Rwj-140998

Structural Information

Molecular Formula
C11H14N4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N3CCCCCSC3=N2
InChI
InChI=1S/C11H14N4O2S/c1-14-8-7(9(16)13-10(14)17)15-5-3-2-4-6-18-11(15)12-8/h2-6H2,1H3,(H,13,16,17)
InChIKey
IGKRUASVZKVVLL-UHFFFAOYSA-N
Compound name
1-methyl-7,8,9,10-tetrahydro-6H-purino[8,7-b][1,3]thiazocine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.08374 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09102 156.6
[M+Na]+ 289.07296 160.7
[M+NH4]+ 284.11756 158.9
[M+K]+ 305.04690 159.6
[M-H]- 265.07646 156.6
[M+Na-2H]- 287.05841 158.4
[M]+ 266.08319 157.2
[M]- 266.08429 157.2
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.