CID 474933

[(1s,4r)-4-[7-(methylamino)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]methyl sulfamate

Structural Information

Molecular Formula
C11H15N7O3S
SMILES
CNC1=C2C(=NC=N1)N(N=N2)[C@@H]3C[C@@H](C=C3)COS(=O)(=O)N
InChI
InChI=1S/C11H15N7O3S/c1-13-10-9-11(15-6-14-10)18(17-16-9)8-3-2-7(4-8)5-21-22(12,19)20/h2-3,6-8H,4-5H2,1H3,(H2,12,19,20)(H,13,14,15)/t7-,8+/m1/s1
InChIKey
WVRNXAGRNUGCGF-SFYZADRCSA-N
Compound name
[(1S,4R)-4-[7-(methylamino)triazolo[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

325.0957 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10298 170.5
[M+Na]+ 348.08492 181.5
[M-H]- 324.08842 173.5
[M+NH4]+ 343.12952 182.7
[M+K]+ 364.05886 177.5
[M+H-H2O]+ 308.09296 162.6
[M+HCOO]- 370.09390 186.7
[M+CH3COO]- 384.10955 206.8
[M+Na-2H]- 346.07037 174.3
[M]+ 325.09515 175.2
[M]- 325.09625 175.2
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.