CID 92421

Trinexapac-ethyl

Structural Information

Molecular Formula
C13H16O5
SMILES
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
InChI
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
InChIKey
RVKCCVTVZORVGD-UHFFFAOYSA-N
Compound name
ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

10721
Patents

252.09978 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 153.6
[M+Na]+ 275.08900 161.0
[M-H]- 251.09250 159.4
[M+NH4]+ 270.13360 165.3
[M+K]+ 291.06294 157.6
[M+H-H2O]+ 235.09704 147.8
[M+HCOO]- 297.09798 171.1
[M+CH3COO]- 311.11363 194.4
[M+Na-2H]- 273.07445 152.9
[M]+ 252.09923 154.6
[M]- 252.10033 154.6
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