CID 3006741

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

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
C1=CC=NC(=C1)C2NC3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O2S/c16-15(17)8-4-5-11-10(7-8)14-12(18-11)9-3-1-2-6-13-9/h1-7,12,14H
InChIKey
LQFAWNQNKPRRKC-UHFFFAOYSA-N
Compound name
5-nitro-2-pyridin-2-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]+ 260.048806 151.9
[M+Na]+ 282.030748 159.6
[M-H]- 258.034254 156.1
[M+NH4]+ 277.075353 167.7
[M+K]+ 298.004688 150.3
[M+H-H2O]+ 242.038790 149.0
[M+HCOO]- 304.039731 168.2
[M+CH3COO]- 318.055381 184.1
[M+Na-2H]- 280.016196 157.8
[M]+ 259.04098142 149.1
[M]- 259.04207858 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

literature stripe

Patent stripe

No patent data available for this compound.