CID 58395999

2416219-18-4

Structural Information

Molecular Formula
C7H10N4O
SMILES
C1[C@@H]2[C@@H](CN1)OCC3=CN=NN23
InChI
InChI=1S/C7H10N4O/c1-5-4-12-7-3-8-2-6(7)11(5)10-9-1/h1,6-8H,2-4H2/t6-,7-/m1/s1
InChIKey
NBIDLIZADHZXAD-RNFRBKRXSA-N
Compound name
(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

166.08546 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.09274 133.6
[M+Na]+ 189.07468 142.1
[M-H]- 165.07818 132.7
[M+NH4]+ 184.11928 152.1
[M+K]+ 205.04862 140.5
[M+H-H2O]+ 149.08272 125.6
[M+HCOO]- 211.08366 148.2
[M+CH3COO]- 225.09931 145.5
[M+Na-2H]- 187.06013 138.8
[M]+ 166.08491 130.4
[M]- 166.08601 130.4
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

patents stripe