CID 59287847

5-bromo-3,4-dimethyl-9h-xanthen-9-one

Structural Information

Molecular Formula

C₁₅H₁₁BrO₂

SMILES

CC1=C(C2=C(C=C1)C(=O)C3=C(O2)C(=CC=C3)Br)C

InChI

InChI=1S/C15H11BrO2/c1-8-6-7-11-13(17)10-4-3-5-12(16)15(10)18-14(11)9(8)2/h3-7H,1-2H3

InChIKey

VHNBEPKDBMMDES-UHFFFAOYSA-N

Compound name

5-bromo-3,4-dimethylxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 301.99423 Da
Monoisotopic Mass: 4.4
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]+	303.001506	158.1
[M+Na]+	324.983448	173.6
[M-H]-	300.986954	168.1
[M+NH4]+	320.028053	178.6
[M+K]+	340.957388	162.9
[M+H-H2O]+	284.991490	157.8
[M+HCOO]-	346.992431	178.6
[M+CH3COO]-	361.008081	174.1
[M+Na-2H]-	322.968896	167.8
[M]+	301.99368142	181.8
[M]-	301.99477858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe