CID 200780

Brn 2701798

Structural Information

Molecular Formula
C16H20O4
SMILES
COC1=CC=CC=C1CC2(CCCC2=O)CCC(=O)O
InChI
InChI=1S/C16H20O4/c1-20-13-6-3-2-5-12(13)11-16(10-8-15(18)19)9-4-7-14(16)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,19)
InChIKey
VJJNOVQLOZZZIH-UHFFFAOYSA-N
Compound name
3-[1-[(2-methoxyphenyl)methyl]-2-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.143446 163.9
[M+Na]+ 299.125388 169.9
[M-H]- 275.128894 168.9
[M+NH4]+ 294.169993 182.8
[M+K]+ 315.099328 166.9
[M+H-H2O]+ 259.133430 158.0
[M+HCOO]- 321.134371 184.2
[M+CH3COO]- 335.150021 195.2
[M+Na-2H]- 297.110836 164.9
[M]+ 276.13562142 164.6
[M]- 276.13671858 164.6
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.