CID 689052

51360-57-7

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC(=O)N1C2=CC=CC=C2SC1=O
InChI
InChI=1S/C9H7NO2S/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKey
PRMLFIZLUYYHCS-UHFFFAOYSA-N
Compound name
3-acetyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

193.01974 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.2
[M+Na]+ 216.00896 148.6
[M-H]- 192.01246 141.1
[M+NH4]+ 211.05356 158.6
[M+K]+ 231.98290 145.4
[M+H-H2O]+ 176.01700 131.0
[M+HCOO]- 238.01794 156.3
[M+CH3COO]- 252.03359 179.8
[M+Na-2H]- 213.99441 140.3
[M]+ 193.01919 141.7
[M]- 193.02029 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