CID 50896695

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

Structural Information

Molecular Formula

C₇H₁₁ClN₂

SMILES

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

InChI

InChI=1S/C7H11ClN2/c1-6(2)10-4-3-7(5-8)9-10/h3-4,6H,5H2,1-2H3

InChIKey

OOCAUYWXRMOUET-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-propan-2-ylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 158.06108 Da
Monoisotopic Mass: 1.4
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]+	159.06836	131.3
[M+Na]+	181.05030	144.0
[M+NH4]+	176.09490	139.9
[M+K]+	197.02424	139.2
[M-H]-	157.05380	131.9
[M+Na-2H]-	179.03575	137.3
[M]+	158.06053	133.4
[M]-	158.06163	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe