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
3
Annotation Hits

52
References

56645
Patents

151.00919 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.01647 125.6
[M+Na]+ 173.99841 139.5
[M+NH4]+ 169.04301 135.5
[M+K]+ 189.97235 132.4
[M-H]- 150.00191 127.7
[M+Na-2H]- 171.98386 132.5
[M]+ 151.00864 128.6
[M]- 151.00974 128.6
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