CID 388547

N-(2-nitrophenylthio)saccharin

Structural Information

Molecular Formula
C13H8N2O5S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O5S2/c16-13-9-5-1-4-8-12(9)22(19,20)15(13)21-11-7-3-2-6-10(11)14(17)18/h1-8H
InChIKey
XTEABMFZLAEEKX-UHFFFAOYSA-N
Compound name
2-(2-nitrophenyl)sulfanyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

335.98746 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99474 169.6
[M+Na]+ 358.97668 179.0
[M-H]- 334.98018 176.3
[M+NH4]+ 354.02128 186.1
[M+K]+ 374.95062 169.6
[M+H-H2O]+ 318.98472 167.9
[M+HCOO]- 380.98566 183.3
[M+CH3COO]- 395.00131 197.0
[M+Na-2H]- 356.96213 175.2
[M]+ 335.98691 172.0
[M]- 335.98801 172.0
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