CID 11623040

2-bromo-6-nitrobenzothiazole

Structural Information

Molecular Formula

C₇H₃BrN₂O₂S

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)Br

InChI

InChI=1S/C7H3BrN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H

InChIKey

OEDLGBGVVRSXGG-UHFFFAOYSA-N

Compound name

2-bromo-6-nitro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 257.90985 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]+	258.91713	136.2
[M+Na]+	280.89907	140.8
[M+NH4]+	275.94367	142.0
[M+K]+	296.87301	143.0
[M-H]-	256.90257	138.1
[M+Na-2H]-	278.88452	139.9
[M]+	257.90930	136.6
[M]-	257.91040	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe