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

3
Patents

194.99901 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.00629 132.8
[M+Na]+ 217.98823 146.0
[M-H]- 193.99173 138.8
[M+NH4]+ 213.03283 154.7
[M+K]+ 233.96217 145.0
[M+H-H2O]+ 177.99627 129.8
[M+HCOO]- 239.99721 150.8
[M+CH3COO]- 254.01286 148.3
[M+Na-2H]- 215.97368 139.0
[M]+ 194.99846 138.7
[M]- 194.99956 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