CID 86690721

2152677-40-0

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃

SMILES

CC(C)N1C(=CC=N1)C2=C(C=CC=N2)CCl

InChI

InChI=1S/C12H14ClN3/c1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12/h3-7,9H,8H2,1-2H3

InChIKey

ATEDQANYWGMZND-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 235.08763 Da
Monoisotopic Mass: 2.0
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]+	236.09491	151.8
[M+Na]+	258.07685	161.5
[M-H]-	234.08035	154.5
[M+NH4]+	253.12145	168.2
[M+K]+	274.05079	156.5
[M+H-H2O]+	218.08489	142.9
[M+HCOO]-	280.08583	167.8
[M+CH3COO]-	294.10148	164.0
[M+Na-2H]-	256.06230	155.0
[M]+	235.08708	154.4
[M]-	235.08818	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe