CID 14967484

82834-45-5

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

CC1=CC(=C(S1)Br)[N+](=O)[O-]

InChI

InChI=1S/C5H4BrNO2S/c1-3-2-4(7(8)9)5(6)10-3/h2H,1H3

InChIKey

WVRAXKINGAIWLD-UHFFFAOYSA-N

Compound name

2-bromo-5-methyl-3-nitrothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.91461 Da
Monoisotopic Mass: 2.9
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]+	221.92189	132.0
[M+Na]+	243.90383	134.7
[M+NH4]+	238.94843	137.6
[M+K]+	259.87777	137.6
[M-H]-	219.90733	133.4
[M+Na-2H]-	241.88928	134.3
[M]+	220.91406	131.8
[M]-	220.91516	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.