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: 1
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]+	221.921886	132.3
[M+Na]+	243.903828	145.7
[M-H]-	219.907334	139.9
[M+NH4]+	238.948433	156.3
[M+K]+	259.877768	131.1
[M+H-H2O]+	203.911870	137.3
[M+HCOO]-	265.912811	152.4
[M+CH3COO]-	279.928461	177.8
[M+Na-2H]-	241.889276	138.3
[M]+	220.91406142	152.0
[M]-	220.91515858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe