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

9907
References

125403
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

literature stripe

Patent stripe

patents stripe