CID 459384

2-aminophenoxathiin, 10,10-dioxide, hydrochloride

Structural Information

Molecular Formula
C12H9NO3S
SMILES
C1=CC=C2C(=C1)OC3=C(S2(=O)=O)C=C(C=C3)N
InChI
InChI=1S/C12H9NO3S/c13-8-5-6-10-12(7-8)17(14,15)11-4-2-1-3-9(11)16-10/h1-7H,13H2
InChIKey
CUQQZSRDQFQARK-UHFFFAOYSA-N
Compound name
10,10-dioxophenoxathiin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03032 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 146.5
[M+Na]+ 270.01954 157.9
[M-H]- 246.02304 152.9
[M+NH4]+ 265.06414 166.9
[M+K]+ 285.99348 154.6
[M+H-H2O]+ 230.02758 140.6
[M+HCOO]- 292.02852 163.7
[M+CH3COO]- 306.04417 160.2
[M+Na-2H]- 268.00499 155.7
[M]+ 247.02977 149.5
[M]- 247.03087 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.