CID 876753

36640-41-2

Structural Information

Molecular Formula

C₁₆H₁₁BrN₂O

SMILES

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

InChI

InChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H

InChIKey

YPXNXBBOBLTDCL-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 326.0055 Da
Monoisotopic Mass: 3.7
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]+	327.01278	169.1
[M+Na]+	348.99472	175.6
[M+NH4]+	344.03932	173.9
[M+K]+	364.96866	174.7
[M-H]-	324.99822	172.6
[M+Na-2H]-	346.98017	175.9
[M]+	326.00495	170.0
[M]-	326.00605	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe