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 168.3
[M+Na]+ 319.11520 172.0
[M-H]- 295.11870 169.4
[M+NH4]+ 314.15980 182.1
[M+K]+ 335.08914 171.4
[M+H-H2O]+ 279.12324 160.8
[M+HCOO]- 341.12418 188.0
[M+CH3COO]- 355.13983 199.2
[M+Na-2H]- 317.10065 169.2
[M]+ 296.12543 173.7
[M]- 296.12653 173.7
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.