CID 10065383

500011-91-6

Structural Information

Molecular Formula

C₁₁H₁₁BrClN₃O₂

SMILES

CCOC(=O)C1CC(=NN1C2=C(C=CC=N2)Cl)Br

InChI

InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3

InChIKey

GUAZTUMVVYURLC-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-2-(3-chloropyridin-2-yl)-3,4-dihydropyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 231
Patents: 330.97232 Da
Monoisotopic Mass: 2.8
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]+	331.97960	167.7
[M+Na]+	353.96154	171.4
[M+NH4]+	349.00614	170.8
[M+K]+	369.93548	172.6
[M-H]-	329.96504	167.3
[M+Na-2H]-	351.94699	170.1
[M]+	330.97177	167.0
[M]-	330.97287	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe