CID 163333351

2460755-21-7

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄

SMILES

CC(C)(C)OC(=O)NCC#CC1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C14H16N2O4/c1-14(2,3)20-13(19)16-6-4-5-10-7-11(12(17)18)9-15-8-10/h7-9H,6H2,1-3H3,(H,16,19)(H,17,18)

InChIKey

IXYRFZNHEMNSOO-UHFFFAOYSA-N

Compound name

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.111 Da
Monoisotopic Mass: 1.3
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]+	277.118276	168.0
[M+Na]+	299.100218	175.4
[M-H]-	275.103724	167.1
[M+NH4]+	294.144823	179.9
[M+K]+	315.074158	172.7
[M+H-H2O]+	259.108260	154.8
[M+HCOO]-	321.109201	181.2
[M+CH3COO]-	335.124851	202.7
[M+Na-2H]-	297.085666	169.7
[M]+	276.11045142	163.4
[M]-	276.11154858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.