CID 59195

101952-83-4

Structural Information

Molecular Formula
C18H20N2O4
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C18H20N2O4/c21-17(15-7-5-9-19-13-15)23-11-3-1-2-4-12-24-18(22)16-8-6-10-20-14-16/h5-10,13-14H,1-4,11-12H2
InChIKey
OBKMIDVZRUPSJJ-UHFFFAOYSA-N
Compound name
6-(pyridine-3-carbonyloxy)hexyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.1423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 177.7
[M+Na]+ 351.13152 182.1
[M-H]- 327.13502 180.4
[M+NH4]+ 346.17612 187.8
[M+K]+ 367.10546 179.0
[M+H-H2O]+ 311.13956 167.0
[M+HCOO]- 373.14050 197.1
[M+CH3COO]- 387.15615 206.1
[M+Na-2H]- 349.11697 181.4
[M]+ 328.14175 181.8
[M]- 328.14285 181.8
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

patents stripe