CID 515181

2-phenoxathiin-2-ylpropan-2-ol

Structural Information

Molecular Formula
C15H14O2S
SMILES
CC(C)(C1=CC2=C(C=C1)OC3=CC=CC=C3S2)O
InChI
InChI=1S/C15H14O2S/c1-15(2,16)10-7-8-12-14(9-10)18-13-6-4-3-5-11(13)17-12/h3-9,16H,1-2H3
InChIKey
AFUKOWWYNSANRE-UHFFFAOYSA-N
Compound name
2-phenoxathiin-2-ylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

258.07144 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07872 154.0
[M+Na]+ 281.06066 162.7
[M-H]- 257.06416 158.9
[M+NH4]+ 276.10526 171.9
[M+K]+ 297.03460 159.4
[M+H-H2O]+ 241.06870 148.5
[M+HCOO]- 303.06964 166.6
[M+CH3COO]- 317.08529 166.2
[M+Na-2H]- 279.04611 161.9
[M]+ 258.07089 156.6
[M]- 258.07199 156.6
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