CID 75831

1-bromo-3,4-(methylenedioxy)benzene

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)Br

InChI

InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2

InChIKey

FBOYMIDCHINJKC-UHFFFAOYSA-N

Compound name

5-bromo-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2033
Patents: 199.9473 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]+	200.95458	133.9
[M+Na]+	222.93652	146.7
[M-H]-	198.94002	142.6
[M+NH4]+	217.98112	157.1
[M+K]+	238.91046	139.2
[M+H-H2O]+	182.94456	135.6
[M+HCOO]-	244.94550	154.5
[M+CH3COO]-	258.96115	150.7
[M+Na-2H]-	220.92197	144.4
[M]+	199.94675	154.2
[M]-	199.94785	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe