CID 135538676

122624-81-1

Structural Information

Molecular Formula
C10H12N6O2
SMILES
C1[C@@H](C=C[C@@H]1N2C3=C(C(=O)NC(=N3)N)N=N2)CO
InChI
InChI=1S/C10H12N6O2/c11-10-12-8-7(9(18)13-10)14-15-16(8)6-2-1-5(3-6)4-17/h1-2,5-6,17H,3-4H2,(H3,11,12,13,18)/t5-,6+/m1/s1
InChIKey
RUAULEQHVHTHQG-RITPCOANSA-N
Compound name
5-amino-3-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

248.10217 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10945 153.5
[M+Na]+ 271.09139 164.9
[M-H]- 247.09489 153.7
[M+NH4]+ 266.13599 167.1
[M+K]+ 287.06533 159.5
[M+H-H2O]+ 231.09943 144.7
[M+HCOO]- 293.10037 171.9
[M+CH3COO]- 307.11602 164.7
[M+Na-2H]- 269.07684 156.6
[M]+ 248.10162 152.8
[M]- 248.10272 152.8
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

patents stripe