CID 95841

3416-59-9

Structural Information

Molecular Formula
C14H11NO3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C14H11NO3S/c16-14-12-8-4-5-9-13(12)19(17,18)15(14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
JLGPMOJYECOCEP-UHFFFAOYSA-N
Compound name
2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

81
Patents

273.04596 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05324 157.8
[M+Na]+ 296.03518 169.6
[M-H]- 272.03868 165.3
[M+NH4]+ 291.07978 178.4
[M+K]+ 312.00912 164.7
[M+H-H2O]+ 256.04322 151.5
[M+HCOO]- 318.04416 176.4
[M+CH3COO]- 332.05981 171.3
[M+Na-2H]- 294.02063 161.9
[M]+ 273.04541 161.9
[M]- 273.04651 161.9
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