CID 1149979

85650-04-0

Structural Information

Molecular Formula

C₇H₁₁ClN₂

SMILES

CC1=CC(=NN1CCCl)C

InChI

InChI=1S/C7H11ClN2/c1-6-5-7(2)10(9-6)4-3-8/h5H,3-4H2,1-2H3

InChIKey

ZJGHDGBFXNKMPW-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3,5-dimethylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 158.06108 Da
Monoisotopic Mass: 1.6
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	142.1
[M-H]-	157.05380	132.4
[M+NH4]+	176.09490	152.8
[M+K]+	197.02424	138.9
[M+H-H2O]+	141.05834	125.2
[M+HCOO]-	203.05928	149.8
[M+CH3COO]-	217.07493	177.0
[M+Na-2H]-	179.03575	136.1
[M]+	158.06053	134.5
[M]-	158.06163	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe