CID 3008890

Chembl91189

Structural Information

Molecular Formula

C₁₄H₁₃BrN₂O

SMILES

C1=CC(=CC(=C1)OCC2=CC=C(C=C2)Br)C(=N)N

InChI

InChI=1S/C14H13BrN2O/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H3,16,17)

InChIKey

GXKHYLPPSROTMK-UHFFFAOYSA-N

Compound name

3-[(4-bromophenyl)methoxy]benzenecarboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 304.02112 Da
Monoisotopic Mass: 3.0
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]+	305.02840	161.3
[M+Na]+	327.01034	170.4
[M-H]-	303.01384	169.7
[M+NH4]+	322.05494	178.7
[M+K]+	342.98428	157.8
[M+H-H2O]+	287.01838	159.0
[M+HCOO]-	349.01932	183.5
[M+CH3COO]-	363.03497	204.6
[M+Na-2H]-	324.99579	166.9
[M]+	304.02057	177.3
[M]-	304.02167	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.