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]+ 387.02162 186.3
[M+Na]+ 409.00356 194.2
[M-H]- 385.00706 193.6
[M+NH4]+ 404.04816 199.0
[M+K]+ 424.97750 180.4
[M+H-H2O]+ 369.01160 187.6
[M+HCOO]- 431.01254 201.6
[M+CH3COO]- 445.02819 204.9
[M+Na-2H]- 406.98901 193.6
[M]+ 386.01379 188.4
[M]- 386.01489 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.