CID 53415904

835633-47-1

Structural Information

Molecular Formula

C₇H₄BrF₂NO₃

SMILES

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

InChI

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

InChIKey

JFFPRVLUZCLWSF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 266.93427 Da
Monoisotopic Mass: 3.4
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]+	267.941546	146.2
[M+Na]+	289.923488	157.7
[M-H]-	265.926994	150.4
[M+NH4]+	284.968093	165.6
[M+K]+	305.897428	143.6
[M+H-H2O]+	249.931530	148.5
[M+HCOO]-	311.932471	167.1
[M+CH3COO]-	325.948121	187.4
[M+Na-2H]-	287.908936	153.0
[M]+	266.93372142	162.7
[M]-	266.93481858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe