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

2
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

patents stripe