CID 70044487

1403988-77-1

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: 54
Patents: 212.02556 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

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]+	213.032836	139.3
[M+Na]+	235.014778	150.7
[M-H]-	211.018284	141.8
[M+NH4]+	230.059383	161.3
[M+K]+	250.988718	146.3
[M+H-H2O]+	195.022820	134.9
[M+HCOO]-	257.023761	156.9
[M+CH3COO]-	271.039411	181.1
[M+Na-2H]-	233.000226	143.5
[M]+	212.02501142	140.3
[M]-	212.02610858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe