CID 76256

6-nitrobenzothiazole

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

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

InChI

InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H

InChIKey

QLUFBCVWKTWKBF-UHFFFAOYSA-N

Compound name

6-nitro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 738
Patents: 179.99934 Da
Monoisotopic Mass: 1.8
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]+	181.00662	128.9
[M+Na]+	202.98856	143.2
[M+NH4]+	198.03316	138.8
[M+K]+	218.96250	139.1
[M-H]-	178.99206	132.6
[M+Na-2H]-	200.97401	136.1
[M]+	179.99879	132.4
[M]-	179.99989	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe