CID 384503

Nsc674351

Structural Information

Molecular Formula

C₁₃H₁₃BrO₂

SMILES

COC1=C2CC=C(C=CC2=C(C=C1)OC)Br

InChI

InChI=1S/C13H13BrO2/c1-15-12-7-8-13(16-2)11-6-4-9(14)3-5-10(11)12/h3-5,7-8H,6H2,1-2H3

InChIKey

PFZHINPSVZUXLC-UHFFFAOYSA-N

Compound name

7-bromo-1,4-dimethoxy-9H-benzo[7]annulene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.0099 Da
Monoisotopic Mass: 3.9
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]+	281.017176	149.6
[M+Na]+	302.999118	160.3
[M-H]-	279.002624	158.1
[M+NH4]+	298.043723	169.7
[M+K]+	318.973058	154.4
[M+H-H2O]+	263.007160	151.0
[M+HCOO]-	325.008101	170.0
[M+CH3COO]-	339.023751	198.7
[M+Na-2H]-	300.984566	157.2
[M]+	280.00935142	167.9
[M]-	280.01044858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.