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
3
Annotation Hits

32
References

43069
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

literature stripe

Patent stripe

patents stripe