CID 135446915

3-[(1s,3s)-3-(2-hydroxyethyl)-2,2-dimethyl-cyclobutyl]-6h-triazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C12H17N5O2
SMILES
CC1([C@@H](C[C@@H]1N2C3=C(C(=O)NC=N3)N=N2)CCO)C
InChI
InChI=1S/C12H17N5O2/c1-12(2)7(3-4-18)5-8(12)17-10-9(15-16-17)11(19)14-6-13-10/h6-8,18H,3-5H2,1-2H3,(H,13,14,19)/t7-,8+/m1/s1
InChIKey
NBLJTFGMSRGZBE-SFYZADRCSA-N
Compound name
3-[(1S,3S)-3-(2-hydroxyethyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

263.1382 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14548 163.2
[M+Na]+ 286.12742 173.5
[M-H]- 262.13092 162.7
[M+NH4]+ 281.17202 170.8
[M+K]+ 302.10136 171.1
[M+H-H2O]+ 246.13546 149.7
[M+HCOO]- 308.13640 177.7
[M+CH3COO]- 322.15205 195.6
[M+Na-2H]- 284.11287 167.0
[M]+ 263.13765 173.4
[M]- 263.13875 173.4
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.