CID 162345632

Ns00133335

Structural Information

Molecular Formula

C₁₁H₁₃BrN₂O

SMILES

CC1C(C(=O)N(N1C)C2=CC=CC=C2)Br

InChI

InChI=1S/C11H13BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3

InChIKey

XVUQHCYMFOJYDU-UHFFFAOYSA-N

Compound name

4-bromo-1,5-dimethyl-2-phenylpyrazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.02112 Da
Monoisotopic Mass: 2.5
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]+	269.028396	151.8
[M+Na]+	291.010338	164.7
[M-H]-	267.013844	159.1
[M+NH4]+	286.054943	171.8
[M+K]+	306.984278	153.4
[M+H-H2O]+	251.018380	151.0
[M+HCOO]-	313.019321	170.8
[M+CH3COO]-	327.034971	194.4
[M+Na-2H]-	288.995786	155.3
[M]+	268.02057142	169.9
[M]-	268.02166858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.