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
1
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]+ 349.97788 170.5
[M+Na]+ 371.95982 182.9
[M-H]- 347.96332 172.6
[M+NH4]+ 367.00442 183.6
[M+K]+ 387.93376 177.0
[M+H-H2O]+ 331.96786 166.0
[M+HCOO]- 393.96880 176.0
[M+CH3COO]- 407.98445 180.9
[M+Na-2H]- 369.94527 173.1
[M]+ 348.97005 176.2
[M]- 348.97115 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.