CID 135465528

Schembl6449954

Structural Information

Molecular Formula

C₁₄H₁₀BrN₃O

SMILES

C1=CC=NC(=C1)N2C=CC(=N2)C3=C(C=CC(=C3)Br)O

InChI

InChI=1S/C14H10BrN3O/c15-10-4-5-13(19)11(9-10)12-6-8-18(17-12)14-3-1-2-7-16-14/h1-9,19H

InChIKey

GMEWRFAULRNTCH-UHFFFAOYSA-N

Compound name

4-bromo-2-(1-pyridin-2-ylpyrazol-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 315.00073 Da
Monoisotopic Mass: 3.2
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]+	316.008006	161.4
[M+Na]+	337.989948	174.1
[M-H]-	313.993454	169.4
[M+NH4]+	333.034553	176.9
[M+K]+	353.963888	161.4
[M+H-H2O]+	297.997990	159.2
[M+HCOO]-	359.998931	180.5
[M+CH3COO]-	374.014581	175.1
[M+Na-2H]-	335.975396	167.5
[M]+	315.00018142	179.7
[M]-	315.00127858	179.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe