CID 57359273

2551120-71-7

Structural Information

Molecular Formula

C₇H₁₀Cl₂N₂

SMILES

CCC1=NN(C(=C1Cl)CCl)C

InChI

InChI=1S/C7H10Cl2N2/c1-3-5-7(9)6(4-8)11(2)10-5/h3-4H2,1-2H3

InChIKey

DBPJPXNIQRTLCB-UHFFFAOYSA-N

Compound name

4-chloro-5-(chloromethyl)-3-ethyl-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 192.02211 Da
Monoisotopic Mass: 2.1
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]+	193.02939	137.6
[M+Na]+	215.01133	149.4
[M-H]-	191.01483	138.2
[M+NH4]+	210.05593	158.1
[M+K]+	230.98527	144.7
[M+H-H2O]+	175.01937	132.0
[M+HCOO]-	237.02031	150.7
[M+CH3COO]-	251.03596	182.9
[M+Na-2H]-	212.99678	140.7
[M]+	192.02156	141.7
[M]-	192.02266	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe