CID 458055

10,10-dioxophenoxathiine-2,8-diamine

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
C1=CC2=C(C=C1N)S(=O)(=O)C3=C(O2)C=CC(=C3)N
InChI
InChI=1S/C12H10N2O3S/c13-7-1-3-9-11(5-7)18(15,16)12-6-8(14)2-4-10(12)17-9/h1-6H,13-14H2
InChIKey
MFMOJDZSLMQCEQ-UHFFFAOYSA-N
Compound name
10,10-dioxophenoxathiine-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

262.0412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04848 150.6
[M+Na]+ 285.03042 161.9
[M-H]- 261.03392 156.6
[M+NH4]+ 280.07502 170.0
[M+K]+ 301.00436 158.2
[M+H-H2O]+ 245.03846 144.7
[M+HCOO]- 307.03940 168.0
[M+CH3COO]- 321.05505 163.7
[M+Na-2H]- 283.01587 158.9
[M]+ 262.04065 152.4
[M]- 262.04175 152.4
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