CID 91799055

1-benzyl-3-(chloromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂

SMILES

C1=CC=C(C=C1)CN2C=CC(=N2)CCl

InChI

InChI=1S/C11H11ClN2/c12-8-11-6-7-14(13-11)9-10-4-2-1-3-5-10/h1-7H,8-9H2

InChIKey

KRXRSWGHLHCORV-UHFFFAOYSA-N

Compound name

1-benzyl-3-(chloromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	143.1
[M+Na]+	229.05030	152.7
[M-H]-	205.05380	146.9
[M+NH4]+	224.09490	161.9
[M+K]+	245.02424	147.6
[M+H-H2O]+	189.05834	135.1
[M+HCOO]-	251.05928	161.9
[M+CH3COO]-	265.07493	156.3
[M+Na-2H]-	227.03575	148.8
[M]+	206.06053	145.2
[M]-	206.06163	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe