CID 184900

Prohexadione

Structural Information

Molecular Formula
C10H12O5
SMILES
CCC(=O)C1C(=O)CC(CC1=O)C(=O)O
InChI
InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15)
InChIKey
BUCOQPHDYUOJSI-UHFFFAOYSA-N
Compound name
3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1
References

8316
Patents

212.06847 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 140.8
[M+Na]+ 235.05769 147.5
[M-H]- 211.06119 143.0
[M+NH4]+ 230.10229 158.8
[M+K]+ 251.03163 146.4
[M+H-H2O]+ 195.06573 135.9
[M+HCOO]- 257.06667 159.0
[M+CH3COO]- 271.08232 185.2
[M+Na-2H]- 233.04314 141.1
[M]+ 212.06792 139.4
[M]- 212.06902 139.4
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