CID 510662

Benzenebutanoic acid, 2-(cyclohexylmethoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C17H20O5
SMILES
C1CCC(CC1)COC2=CC=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H20O5/c18-14(10-15(19)17(20)21)13-8-4-5-9-16(13)22-11-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,20,21)
InChIKey
BOGNACYVJNMRPE-UHFFFAOYSA-N
Compound name
4-[2-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.13107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 169.6
[M+Na]+ 327.12029 171.9
[M-H]- 303.12379 173.4
[M+NH4]+ 322.16489 182.6
[M+K]+ 343.09423 169.8
[M+H-H2O]+ 287.12833 161.9
[M+HCOO]- 349.12927 185.7
[M+CH3COO]- 363.14492 201.3
[M+Na-2H]- 325.10574 168.6
[M]+ 304.13052 167.2
[M]- 304.13162 167.2
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.