CID 21068467

Tert-butyl n-[4-(chloromethyl)pyridin-2-yl]carbamate

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O₂

SMILES

CC(C)(C)OC(=O)NC1=NC=CC(=C1)CCl

InChI

InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7H2,1-3H3,(H,13,14,15)

InChIKey

HMQFDFGFYVYALU-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 242.0822 Da
Monoisotopic Mass: 2.1
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]+	243.089476	153.6
[M+Na]+	265.071418	161.6
[M-H]-	241.074924	156.0
[M+NH4]+	260.116023	170.8
[M+K]+	281.045358	158.4
[M+H-H2O]+	225.079460	147.7
[M+HCOO]-	287.080401	170.8
[M+CH3COO]-	301.096051	192.1
[M+Na-2H]-	263.056866	159.4
[M]+	242.08165142	157.2
[M]-	242.08274858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe