CID 120804

Brn 2664261

Structural Information

Molecular Formula
C17H22O4
SMILES
COC1=CC=CC=C1CC2(CCCCC2=O)CCC(=O)O
InChI
InChI=1S/C17H22O4/c1-21-14-7-3-2-6-13(14)12-17(11-9-16(19)20)10-5-4-8-15(17)18/h2-3,6-7H,4-5,8-12H2,1H3,(H,19,20)
InChIKey
BQRWJPVPSAFIRY-UHFFFAOYSA-N
Compound name
3-[1-[(2-methoxyphenyl)methyl]-2-oxocyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 168.0
[M+Na]+ 313.14102 172.7
[M-H]- 289.14452 172.5
[M+NH4]+ 308.18562 184.4
[M+K]+ 329.11496 169.8
[M+H-H2O]+ 273.14906 161.1
[M+HCOO]- 335.15000 185.8
[M+CH3COO]- 349.16565 198.8
[M+Na-2H]- 311.12647 169.8
[M]+ 290.15125 166.9
[M]- 290.15235 166.9
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.