CID 96856672

(2s)-2-{5h,6h,8h-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl}pyrrolidine dihydrochloride

Structural Information

Molecular Formula
C9H14N4O
SMILES
C1C[C@@H](NC1)C2=NN=C3N2CCOC3
InChI
InChI=1S/C9H14N4O/c1-2-7(10-3-1)9-12-11-8-6-14-5-4-13(8)9/h7,10H,1-6H2/t7-/m1/s1
InChIKey
ZZJOLQOSXLRWBS-SSDOTTSWSA-N
Compound name
3-[(2R)-pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.11676 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.124036 142.5
[M+Na]+ 217.105978 149.0
[M-H]- 193.109484 143.4
[M+NH4]+ 212.150583 158.5
[M+K]+ 233.079918 147.2
[M+H-H2O]+ 177.114020 133.4
[M+HCOO]- 239.114961 156.6
[M+CH3COO]- 253.130611 153.3
[M+Na-2H]- 215.091426 145.1
[M]+ 194.11621142 137.2
[M]- 194.11730858 137.2
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.