CID 12458014

68287-34-3

Structural Information

Molecular Formula
C9H10N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCN
InChI
InChI=1S/C9H10N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6,10H2
InChIKey
MHUGPXDLFIAQMP-UHFFFAOYSA-N
Compound name
2-(2-aminoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.04121 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.048486 143.2
[M+Na]+ 249.030428 154.6
[M-H]- 225.033934 146.9
[M+NH4]+ 244.075033 165.4
[M+K]+ 265.004368 150.8
[M+H-H2O]+ 209.038470 138.4
[M+HCOO]- 271.039411 162.1
[M+CH3COO]- 285.055061 186.5
[M+Na-2H]- 247.015876 147.4
[M]+ 226.04066142 146.4
[M]- 226.04175858 146.4
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

No patent data available for this compound.