CID 515168

1-phenoxathiin-2-ylethanol

Structural Information

Molecular Formula
C14H12O2S
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2)O
InChI
InChI=1S/C14H12O2S/c1-9(15)10-6-7-12-14(8-10)17-13-5-3-2-4-11(13)16-12/h2-9,15H,1H3
InChIKey
UHWHRXQKVFAJTA-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.0558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06308 148.4
[M+Na]+ 267.04502 156.8
[M-H]- 243.04852 153.3
[M+NH4]+ 262.08962 166.7
[M+K]+ 283.01896 153.7
[M+H-H2O]+ 227.05306 142.6
[M+HCOO]- 289.05400 161.7
[M+CH3COO]- 303.06965 160.8
[M+Na-2H]- 265.03047 154.9
[M]+ 244.05525 150.4
[M]- 244.05635 150.4
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.