CID 70044487

6-(aminomethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Structural Information

Molecular Formula
C8H8N2O3S
SMILES
C1=CC2=C(C=C1CN)S(=O)(=O)NC2=O
InChI
InChI=1S/C8H8N2O3S/c9-4-5-1-2-6-7(3-5)14(12,13)10-8(6)11/h1-3H,4,9H2,(H,10,11)
InChIKey
TZHSOKUMRLKHCT-UHFFFAOYSA-N
Compound name
6-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

212.02556 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03284 142.2
[M+Na]+ 235.01478 152.2
[M+NH4]+ 230.05938 150.8
[M+K]+ 250.98872 145.6
[M-H]- 211.01828 142.2
[M+Na-2H]- 233.00023 146.5
[M]+ 212.02501 143.9
[M]- 212.02611 143.9
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

patents stripe