CID 5143

Saccharin

Structural Information

Molecular Formula
C7H5NO3S
SMILES
C1=CC=C2C(=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKey
CVHZOJJKTDOEJC-UHFFFAOYSA-N
Compound name
1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9899
References

214971
Patents

182.99901 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.00629 135.1
[M+Na]+ 205.98823 146.6
[M+NH4]+ 201.03283 144.5
[M+K]+ 221.96217 139.3
[M-H]- 181.99173 135.1
[M+Na-2H]- 203.97368 140.5
[M]+ 182.99846 137.1
[M]- 182.99956 137.1
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