CID 706033

2-(2-oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Structural Information

Molecular Formula
C10H9NO4S
SMILES
CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
InChIKey
FIKYUYWVOVLHRS-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

239.02522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03250 145.8
[M+Na]+ 262.01444 157.4
[M-H]- 238.01794 150.1
[M+NH4]+ 257.05904 167.9
[M+K]+ 277.98838 154.5
[M+H-H2O]+ 222.02248 141.4
[M+HCOO]- 284.02342 163.4
[M+CH3COO]- 298.03907 187.4
[M+Na-2H]- 259.99989 149.0
[M]+ 239.02467 151.2
[M]- 239.02577 151.2
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