CID 19824397

4-bromo-1-methyl-1h-pyrazol-3-ol

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

CN1C=C(C(=O)N1)Br

InChI

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

InChIKey

IZRIOAFAIYAMCF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
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	124.2
[M+Na]+	198.94775	138.7
[M-H]-	174.95125	127.7
[M+NH4]+	193.99235	147.0
[M+K]+	214.92169	128.0
[M+H-H2O]+	158.95579	124.5
[M+HCOO]-	220.95673	145.2
[M+CH3COO]-	234.97238	173.7
[M+Na-2H]-	196.93320	131.9
[M]+	175.95798	142.3
[M]-	175.95908	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe