CID 691974

56297-20-2

Structural Information

Molecular Formula

C₁₂H₈BrNO₃

SMILES

C1=CC(=CC=C1C2=CC=C(O2)/C=C/[N+](=O)[O-])Br

InChI

InChI=1S/C12H8BrNO3/c13-10-3-1-9(2-4-10)12-6-5-11(17-12)7-8-14(15)16/h1-8H/b8-7+

InChIKey

XNSSMTISCNZTBR-BQYQJAHWSA-N

Compound name

2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 292.96875 Da
Monoisotopic Mass: 3.6
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]+	293.97603	161.8
[M+Na]+	315.95797	172.7
[M-H]-	291.96147	171.9
[M+NH4]+	311.00257	180.5
[M+K]+	331.93191	158.4
[M+H-H2O]+	275.96601	165.3
[M+HCOO]-	337.96695	185.3
[M+CH3COO]-	351.98260	190.2
[M+Na-2H]-	313.94342	169.2
[M]+	292.96820	180.9
[M]-	292.96930	180.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.