CID 18361775

2172497-85-5

Structural Information

Molecular Formula

C₁₀H₁₄ClN

SMILES

CC(C)(C)C1=CN=CC(=C1)CCl

InChI

InChI=1S/C10H14ClN/c1-10(2,3)9-4-8(5-11)6-12-7-9/h4,6-7H,5H2,1-3H3

InChIKey

ACNCHZGPIUUBBZ-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-(chloromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 183.08148 Da
Monoisotopic Mass: 2.9
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]+	184.088756	138.8
[M+Na]+	206.070698	148.1
[M-H]-	182.074204	141.3
[M+NH4]+	201.115303	158.9
[M+K]+	222.044638	144.4
[M+H-H2O]+	166.078740	133.6
[M+HCOO]-	228.079681	155.6
[M+CH3COO]-	242.095331	181.7
[M+Na-2H]-	204.056146	146.1
[M]+	183.08093142	141.3
[M]-	183.08202858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe