CID 474932

Nsc664890

Structural Information

Molecular Formula
C10H13N7O3S
SMILES
C1[C@@H](C=C[C@@H]1N2C3=NC=NC(=C3N=N2)N)COS(=O)(=O)N
InChI
InChI=1S/C10H13N7O3S/c11-9-8-10(14-5-13-9)17(16-15-8)7-2-1-6(3-7)4-20-21(12,18)19/h1-2,5-7H,3-4H2,(H2,11,13,14)(H2,12,18,19)/t6-,7+/m1/s1
InChIKey
LLTFYYUWFUKENP-RQJHMYQMSA-N
Compound name
[(1S,4R)-4-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)cyclopent-2-en-1-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08005 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08733 166.3
[M+Na]+ 334.06927 177.8
[M-H]- 310.07277 169.0
[M+NH4]+ 329.11387 178.8
[M+K]+ 350.04321 173.7
[M+H-H2O]+ 294.07731 158.6
[M+HCOO]- 356.07825 182.3
[M+CH3COO]- 370.09390 177.3
[M+Na-2H]- 332.05472 169.7
[M]+ 311.07950 169.8
[M]- 311.08060 169.8
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.