CID 515180

1-phenoxathiin-2-ylpropan-1-ol

Structural Information

Molecular Formula
C15H14O2S
SMILES
CCC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2)O
InChI
InChI=1S/C15H14O2S/c1-2-11(16)10-7-8-13-15(9-10)18-14-6-4-3-5-12(14)17-13/h3-9,11,16H,2H2,1H3
InChIKey
YPCXHWUZWSCTRF-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.07144 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07872 153.0
[M+Na]+ 281.06066 161.0
[M-H]- 257.06416 157.7
[M+NH4]+ 276.10526 170.7
[M+K]+ 297.03460 157.6
[M+H-H2O]+ 241.06870 147.0
[M+HCOO]- 303.06964 166.0
[M+CH3COO]- 317.08529 164.9
[M+Na-2H]- 279.04611 159.0
[M]+ 258.07089 155.4
[M]- 258.07199 155.4
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.