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: 9
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]+	217.07384	144.7
[M+Na]+	239.05578	155.5
[M-H]-	215.05928	146.2
[M+NH4]+	234.10038	164.0
[M+K]+	255.02972	152.6
[M+H-H2O]+	199.06382	138.6
[M+HCOO]-	261.06476	162.3
[M+CH3COO]-	275.08041	187.4
[M+Na-2H]-	237.04123	146.7
[M]+	216.06601	150.6
[M]-	216.06711	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe