CID 3080113

5-endo-(cyanomethyl)endothall

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]+ 226.07100 148.4
[M+Na]+ 248.05294 157.9
[M-H]- 224.05644 149.4
[M+NH4]+ 243.09754 167.0
[M+K]+ 264.02688 154.8
[M+H-H2O]+ 208.06098 138.5
[M+HCOO]- 270.06192 161.9
[M+CH3COO]- 284.07757 196.7
[M+Na-2H]- 246.03839 149.0
[M]+ 225.06317 144.1
[M]- 225.06427 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.