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 163.0
[M+Na]+ 289.07296 170.1
[M-H]- 265.07646 163.2
[M+NH4]+ 284.11756 170.1
[M+K]+ 305.04690 168.5
[M+H-H2O]+ 249.08100 158.7
[M+HCOO]- 311.08194 168.1
[M+CH3COO]- 325.09759 167.1
[M+Na-2H]- 287.05841 161.6
[M]+ 266.08319 163.6
[M]- 266.08429 163.6
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.