CID 81062

4-nitro-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C6H3N3O2S
SMILES
C1=CC2=NSN=C2C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
InChIKey
IWQKAMJGVIHECB-UHFFFAOYSA-N
Compound name
4-nitro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

132
Patents

180.9946 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00188 129.3
[M+Na]+ 203.98382 140.1
[M-H]- 179.98732 132.7
[M+NH4]+ 199.02842 149.4
[M+K]+ 219.95776 133.5
[M+H-H2O]+ 163.99186 127.5
[M+HCOO]- 225.99280 150.4
[M+CH3COO]- 240.00845 171.3
[M+Na-2H]- 201.96927 138.4
[M]+ 180.99405 131.1
[M]- 180.99515 131.1
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