CID 510863

3-cyclohexene-1-butanoic acid, 4-methyl-a,g-dioxo-

Structural Information

Molecular Formula
C11H14O4
SMILES
CC1=CCC(CC1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C11H14O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2,8H,3-6H2,1H3,(H,14,15)
InChIKey
VHUKLJZUKCDVKQ-UHFFFAOYSA-N
Compound name
4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 144.7
[M+Na]+ 233.07842 149.7
[M-H]- 209.08192 146.4
[M+NH4]+ 228.12302 162.3
[M+K]+ 249.05236 148.6
[M+H-H2O]+ 193.08646 139.2
[M+HCOO]- 255.08740 162.7
[M+CH3COO]- 269.10305 184.9
[M+Na-2H]- 231.06387 145.2
[M]+ 210.08865 142.8
[M]- 210.08975 142.8
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.