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
10
Annotation Hits

9912
References

137743
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 131.7
[M+Na]+ 205.98823 143.7
[M-H]- 181.99173 134.8
[M+NH4]+ 201.03283 155.4
[M+K]+ 221.96217 140.1
[M+H-H2O]+ 165.99627 127.7
[M+HCOO]- 227.99721 149.5
[M+CH3COO]- 242.01286 172.5
[M+Na-2H]- 203.97368 137.3
[M]+ 182.99846 133.7
[M]- 182.99956 133.7
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

No patent data available for this compound.