CID 4995376

5-nitrobenzothiazole-2-thiol

Structural Information

Molecular Formula
C7H4N2O2S2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)S2
InChI
InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)
InChIKey
NFZDOFMXGCPMCX-UHFFFAOYSA-N
Compound name
5-nitro-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

198
Patents

211.97142 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe