CID 947375

2-mercapto-6-nitrobenzothiazole

Structural Information

Molecular Formula

C₇H₄N₂O₂S₂

SMILES

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

InChI

InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)

InChIKey

QPOZGXKWWKLJDK-UHFFFAOYSA-N

Compound name

6-nitro-3H-1,3-benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 855
Patents: 211.97142 Da
Monoisotopic Mass: 2.2
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]+	212.97870	135.7
[M+Na]+	234.96064	146.5
[M-H]-	210.96414	138.7
[M+NH4]+	230.00524	155.4
[M+K]+	250.93458	136.8
[M+H-H2O]+	194.96868	135.2
[M+HCOO]-	256.96962	150.5
[M+CH3COO]-	270.98527	173.9
[M+Na-2H]-	232.94609	141.2
[M]+	211.97087	135.7
[M]-	211.97197	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe