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

65
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 139.3
[M+Na]+ 235.01478 150.7
[M-H]- 211.01828 141.8
[M+NH4]+ 230.05938 161.3
[M+K]+ 250.98872 146.3
[M+H-H2O]+ 195.02282 134.9
[M+HCOO]- 257.02376 156.9
[M+CH3COO]- 271.03941 181.1
[M+Na-2H]- 233.00023 143.5
[M]+ 212.02501 140.3
[M]- 212.02611 140.3
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