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]+ 297.133256 168.3
[M+Na]+ 319.115198 172.0
[M-H]- 295.118704 169.4
[M+NH4]+ 314.159803 182.1
[M+K]+ 335.089138 171.4
[M+H-H2O]+ 279.123240 160.8
[M+HCOO]- 341.124181 188.0
[M+CH3COO]- 355.139831 199.2
[M+Na-2H]- 317.100646 169.2
[M]+ 296.12543142 173.7
[M]- 296.12652858 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.