CID 22271447

317356-13-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

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

InChI

InChI=1S/C11H13NO4/c1-11(2,3)16-10(15)8-5-4-7(6-12-8)9(13)14/h4-6H,1-3H3,(H,13,14)

InChIKey

NWCJEGQLVCKYES-UHFFFAOYSA-N

Compound name

6-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 223.08446 Da
Monoisotopic Mass: 1.5
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]+	224.091736	147.3
[M+Na]+	246.073678	154.9
[M-H]-	222.077184	148.7
[M+NH4]+	241.118283	163.7
[M+K]+	262.047618	153.9
[M+H-H2O]+	206.081720	141.3
[M+HCOO]-	268.082661	166.3
[M+CH3COO]-	282.098311	185.7
[M+Na-2H]-	244.059126	151.9
[M]+	223.08391142	149.5
[M]-	223.08500858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe