CID 3080113

127311-92-6

Structural Information

Molecular Formula
C10H11NO5
SMILES
C1[C@@H]([C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)O)C(=O)O)CC#N
InChI
InChI=1S/C10H11NO5/c11-2-1-4-3-5-6(9(12)13)7(10(14)15)8(4)16-5/h4-8H,1,3H2,(H,12,13)(H,14,15)/t4-,5+,6-,7-,8-/m0/s1
InChIKey
BOQFUAFLFCHLMJ-BJNUKLAGSA-N
Compound name
(1R,2R,3S,4S,5S)-5-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06372 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 148.4
[M+Na]+ 248.052938 157.9
[M-H]- 224.056444 149.4
[M+NH4]+ 243.097543 167.0
[M+K]+ 264.026878 154.8
[M+H-H2O]+ 208.060980 138.5
[M+HCOO]- 270.061921 161.9
[M+CH3COO]- 284.077571 196.7
[M+Na-2H]- 246.038386 149.0
[M]+ 225.06317142 144.1
[M]- 225.06426858 144.1
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.