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
5
Annotation Hits

1
References

5338
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 144.2
[M+Na]+ 247.05769 152.0
[M-H]- 223.06119 149.0
[M+NH4]+ 242.10229 156.3
[M+K]+ 263.03163 148.2
[M+H-H2O]+ 207.06573 139.0
[M+HCOO]- 269.06667 161.0
[M+CH3COO]- 283.08232 187.1
[M+Na-2H]- 245.04314 144.2
[M]+ 224.06792 142.9
[M]- 224.06902 142.9
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