CID 29522

3-(o-tolyloxy)-1,2-propanediol dinicotinate

Structural Information

Molecular Formula
C22H20N2O5
SMILES
CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3
InChI
InChI=1S/C22H20N2O5/c1-16-6-2-3-9-20(16)27-14-19(29-22(26)18-8-5-11-24-13-18)15-28-21(25)17-7-4-10-23-12-17/h2-13,19H,14-15H2,1H3
InChIKey
SJWNXTHLFBNQEY-UHFFFAOYSA-N
Compound name
[3-(2-methylphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1372 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14448 191.6
[M+Na]+ 415.12642 205.3
[M+NH4]+ 410.17102 196.5
[M+K]+ 431.10036 199.0
[M-H]- 391.12992 195.1
[M+Na-2H]- 413.11187 200.8
[M]+ 392.13665 194.4
[M]- 392.13775 194.4
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.