CID 587850

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Structural Information

Molecular Formula
C7H8N2OS
SMILES
C1CC2=C(C(=O)C1)SC(=N2)N
InChI
InChI=1S/C7H8N2OS/c8-7-9-4-2-1-3-5(10)6(4)11-7/h1-3H2,(H2,8,9)
InChIKey
JAZOMJIYYHHUBH-UHFFFAOYSA-N
Compound name
2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

151
Patents

168.03574 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04302 131.2
[M+Na]+ 191.02496 140.6
[M-H]- 167.02846 134.4
[M+NH4]+ 186.06956 153.7
[M+K]+ 206.99890 137.7
[M+H-H2O]+ 151.03300 125.9
[M+HCOO]- 213.03394 148.7
[M+CH3COO]- 227.04959 144.9
[M+Na-2H]- 189.01041 134.3
[M]+ 168.03519 130.1
[M]- 168.03629 130.1
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