CID 1201496

3-bromo-2-nitrothiophene

Structural Information

Molecular Formula

C₄H₂BrNO₂S

SMILES

C1=CSC(=C1Br)[N+](=O)[O-]

InChI

InChI=1S/C4H2BrNO2S/c5-3-1-2-9-4(3)6(7)8/h1-2H

InChIKey

UYIHKIRPUMUUJX-UHFFFAOYSA-N

Compound name

3-bromo-2-nitrothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 206.89896 Da
Monoisotopic Mass: 2.5
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]+	207.90624	128.4
[M+Na]+	229.88818	141.5
[M-H]-	205.89168	135.9
[M+NH4]+	224.93278	152.7
[M+K]+	245.86212	127.2
[M+H-H2O]+	189.89622	133.4
[M+HCOO]-	251.89716	148.9
[M+CH3COO]-	265.91281	174.0
[M+Na-2H]-	227.87363	135.4
[M]+	206.89841	147.4
[M]-	206.89951	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe