CID 112213

Ethyl 3-formylbicyclo(2.2.1)hept-5-ene-2-carboxylate

Structural Information

Molecular Formula
C11H14O3
SMILES
CCOC(=O)C1C2CC(C1C=O)C=C2
InChI
InChI=1S/C11H14O3/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h3-4,6-10H,2,5H2,1H3
InChIKey
PTOWCTCRIJFDMK-UHFFFAOYSA-N
Compound name
ethyl 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.0943 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 144.1
[M+Na]+ 217.083518 152.2
[M-H]- 193.087024 147.3
[M+NH4]+ 212.128123 168.9
[M+K]+ 233.057458 150.5
[M+H-H2O]+ 177.091560 140.1
[M+HCOO]- 239.092501 166.1
[M+CH3COO]- 253.108151 183.9
[M+Na-2H]- 215.068966 146.1
[M]+ 194.09375142 147.0
[M]- 194.09484858 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe