CID 14371531

Trinexapac

Structural Information

Molecular Formula
C11H12O5
SMILES
C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O
InChI
InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)
InChIKey
DFFWZNDCNBOKDI-UHFFFAOYSA-N
Compound name
4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5063
Patents

224.06847 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 148.8
[M+Na]+ 247.05769 158.6
[M+NH4]+ 242.10229 154.9
[M+K]+ 263.03163 157.2
[M-H]- 223.06119 155.2
[M+Na-2H]- 245.04314 153.0
[M]+ 224.06792 152.6
[M]- 224.06902 152.6
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