CID 57423042

2-amino-5-bromo-4-methoxybenzonitrile

Structural Information

Molecular Formula

C₈H₇BrN₂O

SMILES

COC1=C(C=C(C(=C1)N)C#N)Br

InChI

InChI=1S/C8H7BrN2O/c1-12-8-3-7(11)5(4-10)2-6(8)9/h2-3H,11H2,1H3

InChIKey

URSQXNXCXICOQO-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 225.97418 Da
Monoisotopic Mass: 2.2
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]+	226.98146	141.1
[M+Na]+	248.96340	144.8
[M+NH4]+	244.00800	143.2
[M+K]+	264.93734	141.8
[M-H]-	224.96690	136.0
[M+Na-2H]-	246.94885	142.5
[M]+	225.97363	138.4
[M]-	225.97473	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe