CID 130155873

850-750-5

Structural Information

Molecular Formula

C₁₂H₁₀BrN

SMILES

C1=CC=C(C=C1)C2=C(C=C(C=C2)N)Br

InChI

InChI=1S/C12H10BrN/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,14H2

InChIKey

KEMKEVCCKCOPRI-UHFFFAOYSA-N

Compound name

3-bromo-4-phenylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.99966 Da
Monoisotopic Mass: 4.1
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]+	248.00694	146.6
[M+Na]+	269.98888	157.8
[M-H]-	245.99238	155.6
[M+NH4]+	265.03348	167.0
[M+K]+	285.96282	145.5
[M+H-H2O]+	229.99692	145.8
[M+HCOO]-	291.99786	169.3
[M+CH3COO]-	306.01351	161.6
[M+Na-2H]-	267.97433	154.3
[M]+	246.99911	162.8
[M]-	247.00021	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe