CID 497469

Chembl324527

Structural Information

Molecular Formula
C14H9N3O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4S2/c18-16(19)10-5-9(6-11(7-10)17(20)21)8-22-14-15-12-3-1-2-4-13(12)23-14/h1-7H,8H2
InChIKey
OFORVWAMYXQRGH-UHFFFAOYSA-N
Compound name
2-[(3,5-dinitrophenyl)methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

347.00345 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.01073 175.2
[M+Na]+ 369.99267 181.4
[M-H]- 345.99617 181.5
[M+NH4]+ 365.03727 187.7
[M+K]+ 385.96661 167.5
[M+H-H2O]+ 330.00071 175.8
[M+HCOO]- 392.00165 190.3
[M+CH3COO]- 406.01730 197.7
[M+Na-2H]- 367.97812 181.8
[M]+ 347.00290 174.7
[M]- 347.00400 174.7
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