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

51
Patents

193.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 136.4
[M+Na]+ 216.008958 148.3
[M-H]- 192.012464 139.8
[M+NH4]+ 211.053563 157.9
[M+K]+ 231.982898 144.1
[M+H-H2O]+ 176.017000 131.4
[M+HCOO]- 238.017941 155.0
[M+CH3COO]- 252.033591 177.9
[M+Na-2H]- 213.994406 140.1
[M]+ 193.01919142 140.1
[M]- 193.02028858 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