CID 42439

57543-68-7

Structural Information

Molecular Formula

C₁₀H₆BrNO

SMILES

C1C(=CC2=C(O1)C=CC(=C2)Br)C#N

InChI

InChI=1S/C10H6BrNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2

InChIKey

SIAGUJHXCCKDQM-UHFFFAOYSA-N

Compound name

6-bromo-2H-chromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 234.96329 Da
Monoisotopic Mass: 2.4
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]+	235.970566	139.6
[M+Na]+	257.952508	154.2
[M-H]-	233.956014	145.4
[M+NH4]+	252.997113	158.9
[M+K]+	273.926448	142.4
[M+H-H2O]+	217.960550	133.3
[M+HCOO]-	279.961491	158.2
[M+CH3COO]-	293.977141	153.7
[M+Na-2H]-	255.937956	148.9
[M]+	234.96274142	151.9
[M]-	234.96383858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe