CID 56956181

Ethyl 3-bromo-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

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

InChI

InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)

InChIKey

HMONTLMXUZERMC-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 217.96909 Da
Monoisotopic Mass: 1.5
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]+	218.976366	136.8
[M+Na]+	240.958308	149.1
[M-H]-	216.961814	139.7
[M+NH4]+	236.002913	157.5
[M+K]+	256.932248	138.9
[M+H-H2O]+	200.966350	136.3
[M+HCOO]-	262.967291	156.4
[M+CH3COO]-	276.982941	180.3
[M+Na-2H]-	238.943756	142.9
[M]+	217.96854142	155.8
[M]-	217.96963858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe