CID 1981297

116307-22-3

Structural Information

Molecular Formula
C16H10N4O4S2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)CCC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H10N4O4S2/c21-19(22)9-1-3-11-13(7-9)25-15(17-11)5-6-16-18-12-4-2-10(20(23)24)8-14(12)26-16/h1-4,7-8H,5-6H2
InChIKey
CCPDPNJXVFYZGE-UHFFFAOYSA-N
Compound name
6-nitro-2-[2-(6-nitro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.01434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.021616 186.3
[M+Na]+ 409.003558 194.2
[M-H]- 385.007064 193.6
[M+NH4]+ 404.048163 199.0
[M+K]+ 424.977498 180.4
[M+H-H2O]+ 369.011600 187.6
[M+HCOO]- 431.012541 201.6
[M+CH3COO]- 445.028191 204.9
[M+Na-2H]- 406.989006 193.6
[M]+ 386.01379142 188.4
[M]- 386.01488858 188.4
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.