CID 351503

33549-66-5

Structural Information

Molecular Formula

C₄H₄Br₂N₂O

SMILES

CC1=NNC(=O)C1(Br)Br

InChI

InChI=1S/C4H4Br2N2O/c1-2-4(5,6)3(9)8-7-2/h1H3,(H,8,9)

InChIKey

QQQQLBQGDDSBCA-UHFFFAOYSA-N

Compound name

4,4-dibromo-3-methyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 253.86903 Da
Monoisotopic Mass: 1.1
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]+	254.87631	126.2
[M+Na]+	276.85825	139.3
[M-H]-	252.86175	130.8
[M+NH4]+	271.90285	147.6
[M+K]+	292.83219	124.3
[M+H-H2O]+	236.86629	135.4
[M+HCOO]-	298.86723	141.3
[M+CH3COO]-	312.88288	193.2
[M+Na-2H]-	274.84370	134.4
[M]+	253.86848	159.3
[M]-	253.86958	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe