CID 44604

63979-79-3

Structural Information

Molecular Formula
C15H20O6
SMILES
CCOCC(COC1=CC=CC=C1)OC(=O)CCC(=O)O
InChI
InChI=1S/C15H20O6/c1-2-19-10-13(21-15(18)9-8-14(16)17)11-20-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17)
InChIKey
ULTOURVNSVTPNP-UHFFFAOYSA-N
Compound name
4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12598 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 167.9
[M+Na]+ 319.11520 176.2
[M+NH4]+ 314.15980 172.3
[M+K]+ 335.08914 172.6
[M-H]- 295.11870 166.2
[M+Na-2H]- 317.10065 170.4
[M]+ 296.12543 168.1
[M]- 296.12653 168.1
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.