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

literature stripe

Patent stripe

patents stripe