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]+ 227.04849 143.2
[M+Na]+ 249.03043 154.6
[M-H]- 225.03393 146.9
[M+NH4]+ 244.07503 165.4
[M+K]+ 265.00437 150.8
[M+H-H2O]+ 209.03847 138.4
[M+HCOO]- 271.03941 162.1
[M+CH3COO]- 285.05506 186.5
[M+Na-2H]- 247.01588 147.4
[M]+ 226.04066 146.4
[M]- 226.04176 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.