CID 24229472

916766-83-1

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂

SMILES

CN1C=CC(=N1)C2=CC=C(C=C2)CCl

InChI

InChI=1S/C11H11ClN2/c1-14-7-6-11(13-14)10-4-2-9(8-12)3-5-10/h2-7H,8H2,1H3

InChIKey

YLJMPTWMRVXTQQ-UHFFFAOYSA-N

Compound name

3-[4-(chloromethyl)phenyl]-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 206.06108 Da
Monoisotopic Mass: 2.3
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]+	207.06836	143.0
[M+Na]+	229.05030	153.6
[M-H]-	205.05380	147.3
[M+NH4]+	224.09490	162.2
[M+K]+	245.02424	148.5
[M+H-H2O]+	189.05834	135.4
[M+HCOO]-	251.05928	161.8
[M+CH3COO]-	265.07493	156.6
[M+Na-2H]-	227.03575	148.0
[M]+	206.06053	145.5
[M]-	206.06163	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe