CID 10171321

Acibenzolar

Structural Information

Molecular Formula
C7H4N2OS2
SMILES
C1=CC(=C2C(=C1)N=NS2)C(=O)S
InChI
InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
InChIKey
CGIHPACLZJDCBQ-UHFFFAOYSA-N
Compound name
1,2,3-benzothiadiazole-7-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

14627
Patents

195.9765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98378 134.2
[M+Na]+ 218.96572 147.0
[M-H]- 194.96922 137.5
[M+NH4]+ 214.01032 155.2
[M+K]+ 234.93966 143.1
[M+H-H2O]+ 178.97376 129.0
[M+HCOO]- 240.97470 147.9
[M+CH3COO]- 254.99035 148.5
[M+Na-2H]- 216.95117 137.7
[M]+ 195.97595 139.5
[M]- 195.97705 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.