CID 6446851

2-cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (e,e)-

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C(C(CCC1=O)(C)C(=O)O)/C=C/C(=C/C(=O)O)/C
InChI
InChI=1S/C15H18O5/c1-9(8-13(17)18)4-5-11-10(2)12(16)6-7-15(11,3)14(19)20/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,19,20)/b5-4+,9-8+
InChIKey
HEBSGHDZJRSUDU-KQWYESAVSA-N
Compound name
2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 159.8
[M+Na]+ 301.10464 166.1
[M-H]- 277.10814 160.5
[M+NH4]+ 296.14924 176.6
[M+K]+ 317.07858 163.2
[M+H-H2O]+ 261.11268 155.8
[M+HCOO]- 323.11362 175.6
[M+CH3COO]- 337.12927 195.9
[M+Na-2H]- 299.09009 158.3
[M]+ 278.11487 158.7
[M]- 278.11597 158.7
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.