CID 641571

6-nitro-2-benzothiazolinone

Structural Information

Molecular Formula

C₇H₄N₂O₃S

SMILES

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

InChI

InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)

InChIKey

QITPMSSAFSZYOP-UHFFFAOYSA-N

Compound name

6-nitro-3H-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 151
Patents: 195.99426 Da
Monoisotopic Mass: 1.6
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]+	197.00154	132.7
[M+Na]+	218.98348	146.2
[M+NH4]+	214.02808	141.3
[M+K]+	234.95742	143.1
[M-H]-	194.98698	135.1
[M+Na-2H]-	216.96893	138.4
[M]+	195.99371	135.5
[M]-	195.99481	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe