CID 62520

3,5-pyridinedicarboxylic acid, diisopropyl ester

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC(C)OC(=O)C1=CC(=CN=C1)C(=O)OC(C)C

InChI

InChI=1S/C13H17NO4/c1-8(2)17-12(15)10-5-11(7-14-6-10)13(16)18-9(3)4/h5-9H,1-4H3

InChIKey

JHKOMVRNWGLUFA-UHFFFAOYSA-N

Compound name

dipropan-2-yl pyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 251.11575 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.123026	155.8
[M+Na]+	274.104968	162.0
[M-H]-	250.108474	158.0
[M+NH4]+	269.149573	171.5
[M+K]+	290.078908	162.0
[M+H-H2O]+	234.113010	148.7
[M+HCOO]-	296.113951	175.2
[M+CH3COO]-	310.129601	195.7
[M+Na-2H]-	272.090416	156.6
[M]+	251.11520142	159.9
[M]-	251.11629858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe