CID 45790711

1257861-04-3

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CCOC(=O)C1=NNC(=C1C)Br

InChI

InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4(2)6(8)10-9-5/h3H2,1-2H3,(H,9,10)

InChIKey

NTESQBJRJKBHKE-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 231.98474 Da
Monoisotopic Mass: 2.2
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]+	232.99202	140.8
[M+Na]+	254.97396	153.6
[M-H]-	230.97746	143.9
[M+NH4]+	250.01856	161.3
[M+K]+	270.94790	143.1
[M+H-H2O]+	214.98200	140.3
[M+HCOO]-	276.98294	160.1
[M+CH3COO]-	290.99859	184.2
[M+Na-2H]-	252.95941	145.8
[M]+	231.98419	160.5
[M]-	231.98529	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe