CID 2844992

113307-80-5

Structural Information

Molecular Formula

C₁₂H₁₃BrN₂O₂

SMILES

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

InChI

InChI=1S/C12H13BrN2O2/c1-8-7-12(2,17)15(14-8)11(16)9-4-3-5-10(13)6-9/h3-6,17H,7H2,1-2H3

InChIKey

HUDLDHITSOUPMY-UHFFFAOYSA-N

Compound name

(3-bromophenyl)-(5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.01605 Da
Monoisotopic Mass: 2.1
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]+	297.023326	155.9
[M+Na]+	319.005268	168.5
[M-H]-	295.008774	162.3
[M+NH4]+	314.049873	175.9
[M+K]+	334.979208	157.2
[M+H-H2O]+	279.013310	155.8
[M+HCOO]-	341.014251	173.9
[M+CH3COO]-	355.029901	195.1
[M+Na-2H]-	316.990716	160.3
[M]+	296.01550142	174.8
[M]-	296.01659858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.