CID 54768163

1035421-13-6

Structural Information

Molecular Formula

C₃H₂BrF₂NO₂

SMILES

C(=C/[N+](=O)[O-])\C(F)(F)Br

InChI

InChI=1S/C3H2BrF2NO2/c4-3(5,6)1-2-7(8)9/h1-2H/b2-1+

InChIKey

DAQJLYONFXPRAZ-OWOJBTEDSA-N

Compound name

(E)-3-bromo-3,3-difluoro-1-nitroprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.9237 Da
Monoisotopic Mass: 1.8
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]+	201.930976	132.1
[M+Na]+	223.912918	144.2
[M-H]-	199.916424	133.3
[M+NH4]+	218.957523	154.2
[M+K]+	239.886858	130.0
[M+H-H2O]+	183.920960	136.0
[M+HCOO]-	245.921901	152.4
[M+CH3COO]-	259.937551	174.5
[M+Na-2H]-	221.898366	141.7
[M]+	200.92315142	146.8
[M]-	200.92424858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.