CID 363780

Nsc628993

Structural Information

Molecular Formula
C13H18O7
SMILES
CCOC(=O)C1(CCC(CC1=O)C(C(=O)O)C(=O)O)C
InChI
InChI=1S/C13H18O7/c1-3-20-12(19)13(2)5-4-7(6-8(13)14)9(10(15)16)11(17)18/h7,9H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
JTTWLPOOGLEEKF-UHFFFAOYSA-N
Compound name
2-(4-ethoxycarbonyl-4-methyl-3-oxocyclohexyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10526 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11254 159.6
[M+Na]+ 309.09448 163.8
[M-H]- 285.09798 159.7
[M+NH4]+ 304.13908 175.3
[M+K]+ 325.06842 164.0
[M+H-H2O]+ 269.10252 155.4
[M+HCOO]- 331.10346 173.7
[M+CH3COO]- 345.11911 196.0
[M+Na-2H]- 307.07993 157.9
[M]+ 286.10471 159.0
[M]- 286.10581 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.