CID 59189

101952-76-5

Structural Information

Molecular Formula
C16H16N2O4
SMILES
C1=CC(=CN=C1)C(=O)OCCCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H16N2O4/c19-15(13-5-3-7-17-11-13)21-9-1-2-10-22-16(20)14-6-4-8-18-12-14/h3-8,11-12H,1-2,9-10H2
InChIKey
PPJDCSQLKYABRQ-UHFFFAOYSA-N
Compound name
4-(pyridine-3-carbonyloxy)butyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

300.111 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 168.6
[M+Na]+ 323.10022 174.0
[M-H]- 299.10372 171.8
[M+NH4]+ 318.14482 180.0
[M+K]+ 339.07416 171.3
[M+H-H2O]+ 283.10826 158.4
[M+HCOO]- 345.10920 188.8
[M+CH3COO]- 359.12485 200.2
[M+Na-2H]- 321.08567 173.5
[M]+ 300.11045 172.1
[M]- 300.11155 172.1
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