CID 641571

28620-12-4

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]+	197.001536	133.2
[M+Na]+	218.983478	143.9
[M-H]-	194.986984	136.6
[M+NH4]+	214.028083	153.4
[M+K]+	234.957418	136.0
[M+H-H2O]+	178.991520	132.4
[M+HCOO]-	240.992461	154.0
[M+CH3COO]-	255.008111	170.9
[M+Na-2H]-	216.968926	140.8
[M]+	195.99371142	134.1
[M]-	195.99480858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe