CID 163306

Nitramisole

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C1CSC2=NC(CN21)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-2-8(6-9)10-7-13-4-5-17-11(13)12-10/h1-3,6,10H,4-5,7H2
InChIKey
RFAYUIIWPKWNKY-UHFFFAOYSA-N
Compound name
6-(3-nitrophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

236
Patents

249.0572 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 153.3
[M+Na]+ 272.04642 160.9
[M-H]- 248.04992 159.1
[M+NH4]+ 267.09102 172.1
[M+K]+ 288.02036 153.9
[M+H-H2O]+ 232.05446 150.9
[M+HCOO]- 294.05540 170.9
[M+CH3COO]- 308.07105 184.4
[M+Na-2H]- 270.03187 156.3
[M]+ 249.05665 151.5
[M]- 249.05775 151.5
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.