CID 135434781

Chembl376652

Structural Information

Molecular Formula
C11H15N5O2
SMILES
C1C[C@@H]([C@@H](C1)CO)CN2C3=C(C(=O)NC=N3)N=N2
InChI
InChI=1S/C11H15N5O2/c17-5-8-3-1-2-7(8)4-16-10-9(14-15-16)11(18)13-6-12-10/h6-8,17H,1-5H2,(H,12,13,18)/t7-,8+/m1/s1
InChIKey
MIYASFWBLWKRDQ-SFYZADRCSA-N
Compound name
3-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

249.12257 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.129846 155.6
[M+Na]+ 272.111788 165.6
[M-H]- 248.115294 155.1
[M+NH4]+ 267.156393 169.4
[M+K]+ 288.085728 160.6
[M+H-H2O]+ 232.119830 146.4
[M+HCOO]- 294.120771 171.8
[M+CH3COO]- 308.136421 166.2
[M+Na-2H]- 270.097236 157.9
[M]+ 249.12202142 154.9
[M]- 249.12311858 154.9
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.