CID 497459

Chembl419207

Structural Information

Molecular Formula
C14H9N3O5S
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O5S/c18-16(19)10-5-9(6-11(7-10)17(20)21)8-23-14-15-12-3-1-2-4-13(12)22-14/h1-7H,8H2
InChIKey
UZXZHOKFIPNTRK-UHFFFAOYSA-N
Compound name
2-[(3,5-dinitrophenyl)methylsulfanyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

331.0263 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03358 173.2
[M+Na]+ 354.01552 179.7
[M-H]- 330.01902 180.8
[M+NH4]+ 349.06012 184.9
[M+K]+ 369.98946 168.3
[M+H-H2O]+ 314.02356 173.6
[M+HCOO]- 376.02450 193.2
[M+CH3COO]- 390.04015 195.5
[M+Na-2H]- 352.00097 181.9
[M]+ 331.02575 174.5
[M]- 331.02685 174.5
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.