CID 3006742

Benzothiazole, 2,3-dihydro-5-nitro-2-(3-pyridinyl)-

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
C1=CC(=CN=C1)C2NC3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O2S/c16-15(17)9-3-4-11-10(6-9)14-12(18-11)8-2-1-5-13-7-8/h1-7,12,14H
InChIKey
XPZWYKAJFYOWMU-UHFFFAOYSA-N
Compound name
5-nitro-2-pyridin-3-yl-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.04153 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04881 151.9
[M+Na]+ 282.03075 159.6
[M-H]- 258.03425 156.1
[M+NH4]+ 277.07535 167.7
[M+K]+ 298.00469 150.3
[M+H-H2O]+ 242.03879 149.0
[M+HCOO]- 304.03973 168.2
[M+CH3COO]- 318.05538 184.1
[M+Na-2H]- 280.01620 157.8
[M]+ 259.04098 149.1
[M]- 259.04208 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.