Saccharin (C7H5NO3S)

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	184.006286	131.7
[M+Na]+	205.988228	143.7
[M-H]-	181.991734	134.8
[M+NH4]+	201.032833	155.4
[M+K]+	221.962168	140.1
[M+H-H2O]+	165.996270	127.7
[M+HCOO]-	227.997211	149.5
[M+CH3COO]-	242.012861	172.5
[M+Na-2H]-	203.973676	137.3
[M]+	182.99846142	133.7
[M]-	182.99955858	133.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

184.006286

131.7

[M+Na]+

205.988228

143.7

[M-H]-

181.991734

134.8

[M+NH4]+

201.032833

155.4

[M+K]+

221.962168

140.1

[M+H-H2O]+

165.996270

127.7

[M+HCOO]-

227.997211

149.5

[M+CH3COO]-

242.012861

172.5

[M+Na-2H]-

203.973676

137.3

[M]+

182.99846142

133.7

[M]-

182.99955858

133.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Saccharin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe