CID 226448

Thianthrene 5,10-dioxide

Structural Information

Molecular Formula
C12H8O2S2
SMILES
C1=CC=C2C(=C1)S(=O)C3=CC=CC=C3S2=O
InChI
InChI=1S/C12H8O2S2/c13-15-9-5-1-2-6-10(9)16(14)12-8-4-3-7-11(12)15/h1-8H
InChIKey
CEJYDWOCESGOJP-UHFFFAOYSA-N
Compound name
thianthrene 5,10-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

247.99657 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00385 144.3
[M+Na]+ 270.98579 155.5
[M-H]- 246.98929 150.0
[M+NH4]+ 266.03039 164.8
[M+K]+ 286.95973 149.7
[M+H-H2O]+ 230.99383 139.1
[M+HCOO]- 292.99477 156.4
[M+CH3COO]- 307.01042 157.5
[M+Na-2H]- 268.97124 150.3
[M]+ 247.99602 147.6
[M]- 247.99712 147.6
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