CID 83644

2-methyl-2-propylpropane-1,3-diyl dinicotinate

Structural Information

Molecular Formula
C19H22N2O4
SMILES
CCCC(C)(COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C19H22N2O4/c1-3-8-19(2,13-24-17(22)15-6-4-9-20-11-15)14-25-18(23)16-7-5-10-21-12-16/h4-7,9-12H,3,8,13-14H2,1-2H3
InChIKey
XVBCWIBXVAJLPL-UHFFFAOYSA-N
Compound name
[2-methyl-2-(pyridine-3-carbonyloxymethyl)pentyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.15796 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.165236 182.4
[M+Na]+ 365.147178 186.8
[M-H]- 341.150684 185.4
[M+NH4]+ 360.191783 192.1
[M+K]+ 381.121118 184.1
[M+H-H2O]+ 325.155220 172.3
[M+HCOO]- 387.156161 199.9
[M+CH3COO]- 401.171811 209.4
[M+Na-2H]- 363.132626 186.6
[M]+ 342.15741142 186.5
[M]- 342.15850858 186.5
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.