CID 176110

7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, diethyl ester, (exo,exo)-

Structural Information

Molecular Formula
C12H18O5
SMILES
CCOC(=O)[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)OCC)O2
InChI
InChI=1S/C12H18O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h7-10H,3-6H2,1-2H3/t7-,8+,9+,10-
InChIKey
XMTANUFQUTUZGE-FIRGSJFUSA-N
Compound name
diethyl (1R,2R,3S,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.11542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.122696 155.7
[M+Na]+ 265.104638 161.9
[M-H]- 241.108144 158.9
[M+NH4]+ 260.149243 177.1
[M+K]+ 281.078578 162.5
[M+H-H2O]+ 225.112680 152.0
[M+HCOO]- 287.113621 174.3
[M+CH3COO]- 301.129271 191.8
[M+Na-2H]- 263.090086 156.3
[M]+ 242.11487142 160.3
[M]- 242.11596858 160.3
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.