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]+ 244.042676 147.3
[M+Na]+ 266.024618 156.1
[M-H]- 242.028124 153.1
[M+NH4]+ 261.069223 165.6
[M+K]+ 281.998558 152.8
[M+H-H2O]+ 226.032660 141.1
[M+HCOO]- 288.033601 163.0
[M+CH3COO]- 302.049251 160.0
[M+Na-2H]- 264.010066 154.3
[M]+ 243.03485142 148.5
[M]- 243.03594858 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.