CID 515187

1-phenoxathiin-2-ylethyl acetate

Structural Information

Molecular Formula
C16H14O3S
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2)OC(=O)C
InChI
InChI=1S/C16H14O3S/c1-10(18-11(2)17)12-7-8-14-16(9-12)20-15-6-4-3-5-13(15)19-14/h3-10H,1-2H3
InChIKey
SLFCTKKDJIGNBV-UHFFFAOYSA-N
Compound name
1-phenoxathiin-2-ylethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.06638 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 160.8
[M+Na]+ 309.05560 168.5
[M-H]- 285.05910 166.8
[M+NH4]+ 304.10020 177.8
[M+K]+ 325.02954 166.4
[M+H-H2O]+ 269.06364 154.3
[M+HCOO]- 331.06458 174.3
[M+CH3COO]- 345.08023 172.6
[M+Na-2H]- 307.04105 165.6
[M]+ 286.06583 165.3
[M]- 286.06693 165.3
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.