CID 515188

1-[8-(1-hydroxyethyl)phenoxathiin-2-yl]ethanol

Structural Information

Molecular Formula
C16H16O3S
SMILES
CC(C1=CC2=C(C=C1)OC3=C(S2)C=C(C=C3)C(C)O)O
InChI
InChI=1S/C16H16O3S/c1-9(17)11-3-5-13-15(7-11)20-16-8-12(10(2)18)4-6-14(16)19-13/h3-10,17-18H,1-2H3
InChIKey
FVOJZBOJFOADOF-UHFFFAOYSA-N
Compound name
1-[8-(1-hydroxyethyl)phenoxathiin-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.082 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08928 161.2
[M+Na]+ 311.07122 168.4
[M-H]- 287.07472 164.5
[M+NH4]+ 306.11582 176.9
[M+K]+ 327.04516 165.2
[M+H-H2O]+ 271.07926 155.4
[M+HCOO]- 333.08020 171.3
[M+CH3COO]- 347.09585 171.9
[M+Na-2H]- 309.05667 164.7
[M]+ 288.08145 163.4
[M]- 288.08255 163.4
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.