CID 21118411

Ethyl 2,5-endomethylenecyclohexanecarboxylate

Structural Information

Molecular Formula
C10H16O2
SMILES
CCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C2
InChI
InChI=1S/C10H16O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKey
CIHQTYMOCREEQU-HRDYMLBCSA-N
Compound name
ethyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 140.6
[M+Na]+ 191.10426 147.0
[M-H]- 167.10776 143.1
[M+NH4]+ 186.14886 166.2
[M+K]+ 207.07820 145.8
[M+H-H2O]+ 151.11230 136.4
[M+HCOO]- 213.11324 161.1
[M+CH3COO]- 227.12889 179.0
[M+Na-2H]- 189.08971 142.5
[M]+ 168.11449 140.5
[M]- 168.11559 140.5
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.