CID 3080114

127311-93-7

Structural Information

Molecular Formula
C10H9NO4
SMILES
C1[C@@H]([C@H]2[C@@H]3[C@H]([C@@H]1O2)C(=O)OC3=O)CC#N
InChI
InChI=1S/C10H9NO4/c11-2-1-4-3-5-6-7(8(4)14-5)10(13)15-9(6)12/h4-8H,1,3H2/t4-,5+,6-,7-,8-/m0/s1
InChIKey
ZAJNFTZKIBYYRK-BJNUKLAGSA-N
Compound name
2-[(1R,2R,6S,7S,8S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05316 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06044 139.0
[M+Na]+ 230.04238 151.7
[M-H]- 206.04588 143.8
[M+NH4]+ 225.08698 161.1
[M+K]+ 246.01632 147.5
[M+H-H2O]+ 190.05042 130.5
[M+HCOO]- 252.05136 155.3
[M+CH3COO]- 266.06701 197.6
[M+Na-2H]- 228.02783 142.3
[M]+ 207.05261 137.5
[M]- 207.05371 137.5
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.