CID 457527

4299-09-6

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CCO
InChI
InChI=1S/C9H9NO2S/c11-6-5-10-9(12)7-3-1-2-4-8(7)13-10/h1-4,11H,5-6H2
InChIKey
BKCDKWJRHGJSRF-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

195.0354 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 136.6
[M+Na]+ 218.02462 148.7
[M-H]- 194.02812 140.0
[M+NH4]+ 213.06922 158.3
[M+K]+ 233.99856 144.6
[M+H-H2O]+ 178.03266 131.5
[M+HCOO]- 240.03360 156.2
[M+CH3COO]- 254.04925 177.8
[M+Na-2H]- 216.01007 141.5
[M]+ 195.03485 141.7
[M]- 195.03595 141.7
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.