CID 131103850

1211587-55-1

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CCOC(=O)C1=CC(=NN1C)Br

InChI

InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)9-10(5)2/h4H,3H2,1-2H3

InChIKey

OXPUXKIMNIXROQ-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-1-methylpyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 231.98474 Da
Monoisotopic Mass: 1.8
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]+	232.992016	139.6
[M+Na]+	254.973958	152.9
[M-H]-	230.977464	144.0
[M+NH4]+	250.018563	160.8
[M+K]+	270.947898	143.3
[M+H-H2O]+	214.982000	139.0
[M+HCOO]-	276.982941	160.3
[M+CH3COO]-	290.998591	186.6
[M+Na-2H]-	252.959406	145.1
[M]+	231.98419142	161.1
[M]-	231.98528858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe