CID 616098

Ethyl 4-bromo-5-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CCOC(=O)C1=NNC(=C1Br)C

InChI

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

InChIKey

GNTNGOQWBKVXKE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 231.98474 Da
Monoisotopic Mass: 1.9
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	147.0
[M+Na]+	254.97396	148.4
[M+NH4]+	250.01856	149.9
[M+K]+	270.94790	151.3
[M-H]-	230.97746	144.6
[M+Na-2H]-	252.95941	147.5
[M]+	231.98419	145.0
[M]-	231.98529	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe