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

0
Patents

328.1423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.149576 177.7
[M+Na]+ 351.131518 182.1
[M-H]- 327.135024 180.4
[M+NH4]+ 346.176123 187.8
[M+K]+ 367.105458 179.0
[M+H-H2O]+ 311.139560 167.0
[M+HCOO]- 373.140501 197.1
[M+CH3COO]- 387.156151 206.1
[M+Na-2H]- 349.116966 181.4
[M]+ 328.14175142 181.8
[M]- 328.14284858 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