CID 21821301

3,5-dibromo-2-nitrothiophene

Structural Information

Molecular Formula

C₄HBr₂NO₂S

SMILES

C1=C(SC(=C1Br)[N+](=O)[O-])Br

InChI

InChI=1S/C4HBr2NO2S/c5-2-1-3(6)10-4(2)7(8)9/h1H

InChIKey

RQCAGOBHFYBFNT-UHFFFAOYSA-N

Compound name

3,5-dibromo-2-nitrothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.80948 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]+	285.81676	132.9
[M+Na]+	307.79870	145.9
[M-H]-	283.80220	140.9
[M+NH4]+	302.84330	154.2
[M+K]+	323.77264	127.2
[M+H-H2O]+	267.80674	144.4
[M+HCOO]-	329.80768	148.3
[M+CH3COO]-	343.82333	194.3
[M+Na-2H]-	305.78415	139.5
[M]+	284.80893	168.0
[M]-	284.81003	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe