CID 314313

2,1,3-benzothiadiazol-5-amine

Structural Information

Molecular Formula
C6H5N3S
SMILES
C1=CC2=NSN=C2C=C1N
InChI
InChI=1S/C6H5N3S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
InChIKey
JRJPKRSKPOCUEV-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

389
Patents

151.02042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.027696 124.0
[M+Na]+ 174.009638 136.2
[M-H]- 150.013144 126.8
[M+NH4]+ 169.054243 146.1
[M+K]+ 189.983578 132.7
[M+H-H2O]+ 134.017680 118.0
[M+HCOO]- 196.018621 144.6
[M+CH3COO]- 210.034271 139.0
[M+Na-2H]- 171.995086 130.9
[M]+ 151.01987142 126.1
[M]- 151.02096858 126.1
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