CID 24846216

Af 535

Structural Information

Molecular Formula
C16H20O4
SMILES
C1CCC(C1)C(C2=CC=CC=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C16H20O4/c17-14(18)10-11-15(19)20-16(13-8-4-5-9-13)12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2,(H,17,18)
InChIKey
QTZPUNKFEAAVHU-UHFFFAOYSA-N
Compound name
4-[cyclopentyl(phenyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 166.1
[M+Na]+ 299.12539 174.2
[M+NH4]+ 294.16999 172.3
[M+K]+ 315.09933 171.4
[M-H]- 275.12889 167.0
[M+Na-2H]- 297.11084 169.8
[M]+ 276.13562 167.0
[M]- 276.13672 167.0
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.