CID 3066916

1,3-dioxolo(4,5-f)benzothiazol-6(7h)-one

Structural Information

Molecular Formula
C8H5NO3S
SMILES
C1OC2=C(O1)C=C3C(=C2)NC(=O)S3
InChI
InChI=1S/C8H5NO3S/c10-8-9-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2,(H,9,10)
InChIKey
KSHPCWFBCVSBBV-UHFFFAOYSA-N
Compound name
7H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

194.99901 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.006286 132.8
[M+Na]+ 217.988228 146.0
[M-H]- 193.991734 138.8
[M+NH4]+ 213.032833 154.7
[M+K]+ 233.962168 145.0
[M+H-H2O]+ 177.996270 129.8
[M+HCOO]- 239.997211 150.8
[M+CH3COO]- 254.012861 148.3
[M+Na-2H]- 215.973676 139.0
[M]+ 194.99846142 138.7
[M]- 194.99955858 138.7
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