CID 200840

Brn 2666632

Structural Information

Molecular Formula
C16H20O4
SMILES
COC1=CC=CC=C1C2(CCCCC2=O)CCC(=O)O
InChI
InChI=1S/C16H20O4/c1-20-13-7-3-2-6-12(13)16(11-9-15(18)19)10-5-4-8-14(16)17/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,19)
InChIKey
MHJVPVLTMGSBKN-UHFFFAOYSA-N
Compound name
3-[1-(2-methoxyphenyl)-2-oxocyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 163.5
[M+Na]+ 299.12539 168.6
[M-H]- 275.12889 168.2
[M+NH4]+ 294.16999 180.5
[M+K]+ 315.09933 166.0
[M+H-H2O]+ 259.13343 156.9
[M+HCOO]- 321.13437 181.6
[M+CH3COO]- 335.15002 195.8
[M+Na-2H]- 297.11084 165.8
[M]+ 276.13562 162.1
[M]- 276.13672 162.1
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.