CID 1477847

79889-59-1

Structural Information

Molecular Formula
C15H9N3O2S
SMILES
C1=CC=C2C(=C1)N3C=C(N=C3S2)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C15H9N3O2S/c19-18(20)11-5-3-4-10(8-11)12-9-17-13-6-1-2-7-14(13)21-15(17)16-12/h1-9H
InChIKey
WUTCLFXGLBVBRQ-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

295.04153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04881 163.2
[M+Na]+ 318.03075 174.9
[M-H]- 294.03425 171.6
[M+NH4]+ 313.07535 181.5
[M+K]+ 334.00469 165.6
[M+H-H2O]+ 278.03879 160.6
[M+HCOO]- 340.03973 184.7
[M+CH3COO]- 354.05538 194.3
[M+Na-2H]- 316.01620 170.0
[M]+ 295.04098 167.6
[M]- 295.04208 167.6
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