CID 7330593

(6-chloro-pyridin-3-yl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₂

SMILES

CC(C)(C)OC(=O)NC1=CN=C(C=C1)Cl

InChI

InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)

InChIKey

IRHNQVINMHHEIO-UHFFFAOYSA-N

Compound name

tert-butyl N-(6-chloro-3-pyridinyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 228.06656 Da
Monoisotopic Mass: 2.4
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]+	229.073836	148.9
[M+Na]+	251.055778	157.4
[M-H]-	227.059284	151.5
[M+NH4]+	246.100383	166.7
[M+K]+	267.029718	154.4
[M+H-H2O]+	211.063820	143.2
[M+HCOO]-	273.064761	166.5
[M+CH3COO]-	287.080411	189.1
[M+Na-2H]-	249.041226	155.3
[M]+	228.06601142	152.1
[M]-	228.06710858	152.1

Literature stripe

literature stripe

Patent stripe

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