CID 176110

Brn 1251737

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 (1S,2S,3R,4R)-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]+ 243.12270 155.7
[M+Na]+ 265.10464 161.9
[M-H]- 241.10814 158.9
[M+NH4]+ 260.14924 177.1
[M+K]+ 281.07858 162.5
[M+H-H2O]+ 225.11268 152.0
[M+HCOO]- 287.11362 174.3
[M+CH3COO]- 301.12927 191.8
[M+Na-2H]- 263.09009 156.3
[M]+ 242.11487 160.3
[M]- 242.11597 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.