CID 112573

Einecs 263-900-4

Structural Information

Molecular Formula
C16H22O6
SMILES
CCOC(=O)CC(C1=CC=C(C=C1)C(CC(=O)OCC)O)O
InChI
InChI=1S/C16H22O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8,13-14,17-18H,3-4,9-10H2,1-2H3
InChIKey
YQKIPPOWPUMQJF-UHFFFAOYSA-N
Compound name
ethyl 3-[4-(3-ethoxy-1-hydroxy-3-oxopropyl)phenyl]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14163 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 172.7
[M+Na]+ 333.13085 176.3
[M-H]- 309.13435 172.7
[M+NH4]+ 328.17545 185.5
[M+K]+ 349.10479 175.3
[M+H-H2O]+ 293.13889 165.8
[M+HCOO]- 355.13983 189.6
[M+CH3COO]- 369.15548 201.4
[M+Na-2H]- 331.11630 170.7
[M]+ 310.14108 176.3
[M]- 310.14218 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.