CID 1201017

14580-15-5

Structural Information

Molecular Formula

C₁₀H₉BrN₂O

SMILES

CC1=NN(C(=O)C1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C10H9BrN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3

InChIKey

DFQPWWDYYNSRQV-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 251.98982 Da
Monoisotopic Mass: 2.0
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]+	252.99710	150.7
[M+Na]+	274.97904	154.9
[M+NH4]+	270.02364	155.2
[M+K]+	290.95298	155.8
[M-H]-	250.98254	151.7
[M+Na-2H]-	272.96449	154.5
[M]+	251.98927	150.4
[M]-	251.99037	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe