CID 13625

Benzothiazolone

Structural Information

Molecular Formula
C7H5NOS
SMILES
C1=CC=C2C(=C1)NC(=O)S2
InChI
InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey
YEDUAINPPJYDJZ-UHFFFAOYSA-N
Compound name
3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

52
References

62022
Patents

151.00919 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.016466 124.2
[M+Na]+ 173.998408 136.5
[M-H]- 150.001914 127.6
[M+NH4]+ 169.043013 147.5
[M+K]+ 189.972348 132.5
[M+H-H2O]+ 134.006450 119.5
[M+HCOO]- 196.007391 144.3
[M+CH3COO]- 210.023041 139.5
[M+Na-2H]- 171.983856 130.7
[M]+ 151.00864142 126.8
[M]- 151.00973858 126.8
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