CID 18526038

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

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CC1=C(C(=NN1)C(=O)OC)Br

InChI

InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)

InChIKey

QOTBTHHHTJJTRR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
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]+	218.97637	142.6
[M+Na]+	240.95831	144.2
[M+NH4]+	236.00291	145.6
[M+K]+	256.93225	147.3
[M-H]-	216.96181	140.2
[M+Na-2H]-	238.94376	143.3
[M]+	217.96854	140.6
[M]-	217.96964	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe