CID 640709

Benzothiazole, 2-nitro-

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

C1=CC=C2C(=C1)N=C(S2)[N+](=O)[O-]

InChI

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

InChIKey

NSYKYZBOQLCIHR-UHFFFAOYSA-N

Compound name

2-nitro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 289
Patents: 179.99934 Da
Monoisotopic Mass: 2.4
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