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]+ 277.143446 163.5
[M+Na]+ 299.125388 168.6
[M-H]- 275.128894 168.2
[M+NH4]+ 294.169993 180.5
[M+K]+ 315.099328 166.0
[M+H-H2O]+ 259.133430 156.9
[M+HCOO]- 321.134371 181.6
[M+CH3COO]- 335.150021 195.8
[M+Na-2H]- 297.110836 165.8
[M]+ 276.13562142 162.1
[M]- 276.13671858 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.