CID 28729

Phenoxy acetic acid 2-hydroxy-3-(o-tolyloxy)propyl ester

Structural Information

Molecular Formula
C18H20O5
SMILES
CC1=CC=CC=C1OCC(COC(=O)COC2=CC=CC=C2)O
InChI
InChI=1S/C18H20O5/c1-14-7-5-6-10-17(14)22-11-15(19)12-23-18(20)13-21-16-8-3-2-4-9-16/h2-10,15,19H,11-13H2,1H3
InChIKey
CXLVKDRAZOBSFD-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(2-methylphenoxy)propyl] 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13107 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13835 173.8
[M+Na]+ 339.12029 178.3
[M-H]- 315.12379 178.4
[M+NH4]+ 334.16489 186.8
[M+K]+ 355.09423 176.1
[M+H-H2O]+ 299.12833 165.2
[M+HCOO]- 361.12927 194.4
[M+CH3COO]- 375.14492 203.1
[M+Na-2H]- 337.10574 176.1
[M]+ 316.13052 177.8
[M]- 316.13162 177.8
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.