CID 53901871

71083-84-6

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CCOC(=O)C1=NNC(=C1)CBr

InChI

InChI=1S/C7H9BrN2O2/c1-2-12-7(11)6-3-5(4-8)9-10-6/h3H,2,4H2,1H3,(H,9,10)

InChIKey

HXRBCNDNYCFPFV-UHFFFAOYSA-N

Compound name

ethyl 5-(bromomethyl)-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.98474 Da
Monoisotopic Mass: 1.4
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]+	232.992016	141.4
[M+Na]+	254.973958	153.3
[M-H]-	230.977464	144.1
[M+NH4]+	250.018563	161.6
[M+K]+	270.947898	142.8
[M+H-H2O]+	214.982000	140.6
[M+HCOO]-	276.982941	160.6
[M+CH3COO]-	290.998591	183.1
[M+Na-2H]-	252.959406	147.0
[M]+	231.98419142	160.7
[M]-	231.98528858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe