CID 364608

Nsc631136

Structural Information

Molecular Formula
C11H8N4O3S
SMILES
CN1C=NC(=C1SC2=NC3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N4O3S/c1-14-6-12-9(15(16)17)10(14)19-11-13-7-4-2-3-5-8(7)18-11/h2-6H,1H3
InChIKey
JBINTOAIXBDCLY-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.0317 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03898 156.8
[M+Na]+ 299.02092 168.2
[M-H]- 275.02442 163.6
[M+NH4]+ 294.06552 172.4
[M+K]+ 314.99486 161.5
[M+H-H2O]+ 259.02896 154.2
[M+HCOO]- 321.02990 176.6
[M+CH3COO]- 335.04555 189.6
[M+Na-2H]- 297.00637 162.6
[M]+ 276.03115 161.6
[M]- 276.03225 161.6
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

No patent data available for this compound.