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]+ 169.122316 140.6
[M+Na]+ 191.104258 147.0
[M-H]- 167.107764 143.1
[M+NH4]+ 186.148863 166.2
[M+K]+ 207.078198 145.8
[M+H-H2O]+ 151.112300 136.4
[M+HCOO]- 213.113241 161.1
[M+CH3COO]- 227.128891 179.0
[M+Na-2H]- 189.089706 142.5
[M]+ 168.11449142 140.5
[M]- 168.11558858 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.