CID 57591

99972-15-3

Structural Information

Molecular Formula

C₁₁H₇BrN₂O₂

SMILES

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

InChI

InChI=1S/C11H7BrN2O2/c1-16-10-4-7(2-8(5-13)6-14)3-9(12)11(10)15/h2-4,15H,1H3

InChIKey

RMTVRMJDCJSEMW-UHFFFAOYSA-N

Compound name

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 277.9691 Da
Monoisotopic Mass: 2.3
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]+	278.97638	156.6
[M+Na]+	300.95832	169.2
[M-H]-	276.96182	159.4
[M+NH4]+	296.00292	169.2
[M+K]+	316.93226	159.1
[M+H-H2O]+	260.96636	145.8
[M+HCOO]-	322.96730	170.2
[M+CH3COO]-	336.98295	221.7
[M+Na-2H]-	298.94377	158.4
[M]+	277.96855	161.3
[M]-	277.96965	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe