CID 53419935

Tert-butyl 2-(2-chloropyridin-3-yl)acetate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

CC(C)(C)OC(=O)CC1=C(N=CC=C1)Cl

InChI

InChI=1S/C11H14ClNO2/c1-11(2,3)15-9(14)7-8-5-4-6-13-10(8)12/h4-6H,7H2,1-3H3

InChIKey

JCLLWIAONURJSH-UHFFFAOYSA-N

Compound name

tert-butyl 2-(2-chloro-3-pyridinyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 227.0713 Da
Monoisotopic Mass: 2.6
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]+	228.078576	148.1
[M+Na]+	250.060518	157.0
[M-H]-	226.064024	150.7
[M+NH4]+	245.105123	166.3
[M+K]+	266.034458	153.9
[M+H-H2O]+	210.068560	142.6
[M+HCOO]-	272.069501	164.3
[M+CH3COO]-	286.085151	187.9
[M+Na-2H]-	248.045966	153.8
[M]+	227.07075142	152.6
[M]-	227.07184858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe