CID 458378

Phenoxathiine-4-carboxamide

Structural Information

Molecular Formula
C13H9NO2S
SMILES
C1=CC=C2C(=C1)OC3=C(C=CC=C3S2)C(=O)N
InChI
InChI=1S/C13H9NO2S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7H,(H2,14,15)
InChIKey
LFCUHQKZVVKVAN-UHFFFAOYSA-N
Compound name
phenoxathiine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0354 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04268 147.3
[M+Na]+ 266.02462 156.1
[M-H]- 242.02812 153.1
[M+NH4]+ 261.06922 165.6
[M+K]+ 281.99856 152.8
[M+H-H2O]+ 226.03266 141.1
[M+HCOO]- 288.03360 163.0
[M+CH3COO]- 302.04925 160.0
[M+Na-2H]- 264.01007 154.3
[M]+ 243.03485 148.5
[M]- 243.03595 148.5
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

No patent data available for this compound.