CID 68720

21550-30-1

Structural Information

Molecular Formula
C17H18ClNO4
SMILES
CC(C)(C(=O)OCC1=CC=CC(=N1)CO)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
InChIKey
YJBIJSVYPHRVCI-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)pyridin-2-yl]methyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2073
Patents

335.09244 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09972 176.3
[M+Na]+ 358.08166 189.9
[M+NH4]+ 353.12626 182.6
[M+K]+ 374.05560 183.6
[M-H]- 334.08516 178.1
[M+Na-2H]- 356.06711 183.5
[M]+ 335.09189 179.0
[M]- 335.09299 179.0
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

patents stripe