CID 689053

133044-44-7

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC(=O)C1=CC2=C(C=C1)NC(=O)S2
InChI
InChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKey
UFRAIEFXNRTICG-UHFFFAOYSA-N
Compound name
6-acetyl-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

193.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 136.4
[M+Na]+ 216.00896 148.3
[M-H]- 192.01246 139.8
[M+NH4]+ 211.05356 157.9
[M+K]+ 231.98290 144.1
[M+H-H2O]+ 176.01700 131.4
[M+HCOO]- 238.01794 155.0
[M+CH3COO]- 252.03359 177.9
[M+Na-2H]- 213.99441 140.1
[M]+ 193.01919 140.1
[M]- 193.02029 140.1
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

patents stripe