CID 9217

Phenoxathiin

Structural Information

Molecular Formula
C12H8OS
SMILES
C1=CC=C2C(=C1)OC3=CC=CC=C3S2
InChI
InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
InChIKey
GJSGGHOYGKMUPT-UHFFFAOYSA-N
Compound name
phenoxathiine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

41918
Patents

200.02959 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03687 134.9
[M+Na]+ 223.01881 144.5
[M-H]- 199.02231 141.3
[M+NH4]+ 218.06341 155.7
[M+K]+ 238.99275 141.6
[M+H-H2O]+ 183.02685 129.2
[M+HCOO]- 245.02779 151.5
[M+CH3COO]- 259.04344 148.9
[M+Na-2H]- 221.00426 144.5
[M]+ 200.02904 136.8
[M]- 200.03014 136.8
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.