CID 154699714

Ns00117455

Structural Information

Molecular Formula
C9H8ClN5O4S2
SMILES
C1CN=C(N1)NC2=C(C=C(C3=NSN=C23)OS(=O)(=O)O)Cl
InChI
InChI=1S/C9H8ClN5O4S2/c10-4-3-5(19-21(16,17)18)7-8(15-20-14-7)6(4)13-9-11-1-2-12-9/h3H,1-2H2,(H2,11,12,13)(H,16,17,18)
InChIKey
JPCZEGIHCYSSMV-UHFFFAOYSA-N
Compound name
[5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-2,1,3-benzothiadiazol-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.9706 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.977876 170.5
[M+Na]+ 371.959818 182.9
[M-H]- 347.963324 172.6
[M+NH4]+ 367.004423 183.6
[M+K]+ 387.933758 177.0
[M+H-H2O]+ 331.967860 166.0
[M+HCOO]- 393.968801 176.0
[M+CH3COO]- 407.984451 180.9
[M+Na-2H]- 369.945266 173.1
[M]+ 348.97005142 176.2
[M]- 348.97114858 176.2
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.