CID 165663731

2743442-41-1

Structural Information

Molecular Formula

C₉H₁₃ClN₂O₂

SMILES

CCOC(=O)C1=NN(C(=C1CCl)C)C

InChI

InChI=1S/C9H13ClN2O2/c1-4-14-9(13)8-7(5-10)6(2)12(3)11-8/h4-5H2,1-3H3

InChIKey

UXXNAUPLQWXOTJ-UHFFFAOYSA-N

Compound name

ethyl 4-(chloromethyl)-1,5-dimethylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 216.06656 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]+	217.073836	144.7
[M+Na]+	239.055778	155.5
[M-H]-	215.059284	146.2
[M+NH4]+	234.100383	164.0
[M+K]+	255.029718	152.6
[M+H-H2O]+	199.063820	138.6
[M+HCOO]-	261.064761	162.3
[M+CH3COO]-	275.080411	187.4
[M+Na-2H]-	237.041226	146.7
[M]+	216.06601142	150.6
[M]-	216.06710858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe