CID 135507050

3-[(1r,5r)-5-(hydroxymethyl)cyclohex-2-en-1-yl]triazolo[4,5-d]pyrimidin-7-ol

Structural Information

Molecular Formula
C11H13N5O2
SMILES
C1C=C[C@@H](C[C@@H]1CO)N2C3=C(C(=O)NC=N3)N=N2
InChI
InChI=1S/C11H13N5O2/c17-5-7-2-1-3-8(4-7)16-10-9(14-15-16)11(18)13-6-12-10/h1,3,6-8,17H,2,4-5H2,(H,12,13,18)/t7-,8+/m1/s1
InChIKey
ITPVNDJLXVTBNB-SFYZADRCSA-N
Compound name
3-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.10692 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 155.7
[M+Na]+ 270.09614 165.9
[M-H]- 246.09964 154.8
[M+NH4]+ 265.14074 167.6
[M+K]+ 286.07008 160.0
[M+H-H2O]+ 230.10418 145.9
[M+HCOO]- 292.10512 170.8
[M+CH3COO]- 306.12077 166.0
[M+Na-2H]- 268.08159 161.0
[M]+ 247.10637 154.0
[M]- 247.10747 154.0
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.