CID 135201378

7-bromo-2,2-difluoro-1,3-dioxaindan-4-amine

Structural Information

Molecular Formula

C₇H₄BrF₂NO₂

SMILES

C1=CC(=C2C(=C1N)OC(O2)(F)F)Br

InChI

InChI=1S/C7H4BrF2NO2/c8-3-1-2-4(11)6-5(3)12-7(9,10)13-6/h1-2H,11H2

InChIKey

CYNUOEYKXZSVIL-UHFFFAOYSA-N

Compound name

7-bromo-2,2-difluoro-1,3-benzodioxol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 250.93935 Da
Monoisotopic Mass: 2.5
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]+	251.946626	144.1
[M+Na]+	273.928568	158.4
[M-H]-	249.932074	150.5
[M+NH4]+	268.973173	166.9
[M+K]+	289.902508	149.3
[M+H-H2O]+	233.936610	143.9
[M+HCOO]-	295.937551	162.9
[M+CH3COO]-	309.953201	189.9
[M+Na-2H]-	271.914016	152.4
[M]+	250.93880142	161.7
[M]-	250.93989858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe