CID 128870

88404-25-5

Structural Information

Molecular Formula

C₁₂H₁₁BrO₄

SMILES

COC1=C(C=C2C(=C1)C(=CC(=O)O2)CBr)OC

InChI

InChI=1S/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3

InChIKey

JGODLBJJCNQFII-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-6,7-dimethoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 207
Patents: 297.98407 Da
Monoisotopic Mass: 2.0
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]+	298.99135	153.6
[M+Na]+	320.97329	167.3
[M-H]-	296.97679	162.2
[M+NH4]+	316.01789	173.1
[M+K]+	336.94723	158.3
[M+H-H2O]+	280.98133	153.3
[M+HCOO]-	342.98227	174.5
[M+CH3COO]-	356.99792	199.3
[M+Na-2H]-	318.95874	162.3
[M]+	297.98352	178.7
[M]-	297.98462	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe