CID 53414036

865886-84-6

Structural Information

Molecular Formula

C₇H₄BrF₂NO₃

SMILES

C1=CC(=C(C=C1OC(F)F)[N+](=O)[O-])Br

InChI

InChI=1S/C7H4BrF2NO3/c8-5-2-1-4(14-7(9)10)3-6(5)11(12)13/h1-3,7H

InChIKey

LSNTUFKHTNZVDL-UHFFFAOYSA-N

Compound name

1-bromo-4-(difluoromethoxy)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 266.93427 Da
Monoisotopic Mass: 3.5
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]+	267.94155	146.2
[M+Na]+	289.92349	157.7
[M-H]-	265.92699	150.4
[M+NH4]+	284.96809	165.6
[M+K]+	305.89743	143.6
[M+H-H2O]+	249.93153	148.5
[M+HCOO]-	311.93247	167.1
[M+CH3COO]-	325.94812	187.4
[M+Na-2H]-	287.90894	153.0
[M]+	266.93372	162.7
[M]-	266.93482	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe