CID 84717832

1781644-04-9

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

CN1C(=CC(=O)N1)Br

InChI

InChI=1S/C4H5BrN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)

InChIKey

IPAWXSWZAALUKG-UHFFFAOYSA-N

Compound name

3-bromo-2-methyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.95853 Da
Monoisotopic Mass: 0.8
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]+	176.96581	131.8
[M+Na]+	198.94775	134.5
[M+NH4]+	193.99235	135.8
[M+K]+	214.92169	136.8
[M-H]-	174.95125	130.1
[M+Na-2H]-	196.93320	133.8
[M]+	175.95798	130.3
[M]-	175.95908	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.