CID 15066333

137487-60-6

Structural Information

Molecular Formula

C₇H₉ClN₂O₂

SMILES

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

InChI

InChI=1S/C7H9ClN2O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2-3H2,1H3,(H,9,10)

InChIKey

SJOBUQJQZHZTPG-UHFFFAOYSA-N

Compound name

ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 188.03525 Da
Monoisotopic Mass: 0.9
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]+	189.04253	137.2
[M+Na]+	211.02447	148.4
[M+NH4]+	206.06907	144.0
[M+K]+	226.99841	145.0
[M-H]-	187.02797	136.0
[M+Na-2H]-	209.00992	141.5
[M]+	188.03470	138.4
[M]-	188.03580	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe