CID 379794

Nsc664886

Structural Information

Molecular Formula
C12H16N6O3S
SMILES
CNC1=C2C(=NC=N1)N(C=N2)C3CC(C=C3)COS(=O)(=O)N
InChI
InChI=1S/C12H16N6O3S/c1-14-11-10-12(16-6-15-11)18(7-17-10)9-3-2-8(4-9)5-21-22(13,19)20/h2-3,6-9H,4-5H2,1H3,(H2,13,19,20)(H,14,15,16)
InChIKey
SCNCCIPFHLYYBM-UHFFFAOYSA-N
Compound name
[4-[6-(methylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.10046 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10774 170.7
[M+Na]+ 347.08968 181.3
[M-H]- 323.09318 174.8
[M+NH4]+ 342.13428 184.3
[M+K]+ 363.06362 177.3
[M+H-H2O]+ 307.09772 163.1
[M+HCOO]- 369.09866 187.9
[M+CH3COO]- 383.11431 206.7
[M+Na-2H]- 345.07513 174.3
[M]+ 324.09991 175.3
[M]- 324.10101 175.3
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.