CID 11491998

80567-65-3

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1=CC2=C(C=C1O)SC(=O)N2
InChI
InChI=1S/C7H5NO2S/c9-4-1-2-5-6(3-4)11-7(10)8-5/h1-3,9H,(H,8,10)
InChIKey
IOAXKKHMBVTXJX-UHFFFAOYSA-N
Compound name
6-hydroxy-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

167.0041 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 127.8
[M+Na]+ 189.99332 140.3
[M-H]- 165.99682 130.1
[M+NH4]+ 185.03792 149.9
[M+K]+ 205.96726 135.8
[M+H-H2O]+ 150.00136 123.4
[M+HCOO]- 212.00230 146.5
[M+CH3COO]- 226.01795 142.5
[M+Na-2H]- 187.97877 133.3
[M]+ 167.00355 130.4
[M]- 167.00465 130.4
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