CID 379795

Nsc664887

Structural Information

Molecular Formula
C13H18N6O3S
SMILES
CN(C)C1=NC=NC2=C1N=CN2C3CC(C=C3)COS(=O)(=O)N
InChI
InChI=1S/C13H18N6O3S/c1-18(2)12-11-13(16-7-15-12)19(8-17-11)10-4-3-9(5-10)6-22-23(14,20)21/h3-4,7-10H,5-6H2,1-2H3,(H2,14,20,21)
InChIKey
IHZVHKIWWBCJDJ-UHFFFAOYSA-N
Compound name
[4-[6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.11612 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12340 175.6
[M+Na]+ 361.10534 185.7
[M-H]- 337.10884 181.0
[M+NH4]+ 356.14994 189.2
[M+K]+ 377.07928 183.0
[M+H-H2O]+ 321.11338 167.7
[M+HCOO]- 383.11432 192.9
[M+CH3COO]- 397.12997 212.7
[M+Na-2H]- 359.09079 178.1
[M]+ 338.11557 181.8
[M]- 338.11667 181.8
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.