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]+ 208.060436 139.0
[M+Na]+ 230.042378 151.7
[M-H]- 206.045884 143.8
[M+NH4]+ 225.086983 161.1
[M+K]+ 246.016318 147.5
[M+H-H2O]+ 190.050420 130.5
[M+HCOO]- 252.051361 155.3
[M+CH3COO]- 266.067011 197.6
[M+Na-2H]- 228.027826 142.3
[M]+ 207.05261142 137.5
[M]- 207.05370858 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.