CID 515171

1-(10,10-dioxophenoxathiin-2-yl)ethanol

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3S2(=O)=O)O
InChI
InChI=1S/C14H12O4S/c1-9(15)10-6-7-12-14(8-10)19(16,17)13-5-3-2-4-11(13)18-12/h2-9,15H,1H3
InChIKey
CNBXNOMIYWIOAD-UHFFFAOYSA-N
Compound name
1-(10,10-dioxophenoxathiin-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

276.04562 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 154.7
[M+Na]+ 299.03484 165.0
[M-H]- 275.03834 160.1
[M+NH4]+ 294.07944 173.6
[M+K]+ 315.00878 162.2
[M+H-H2O]+ 259.04288 149.1
[M+HCOO]- 321.04382 168.5
[M+CH3COO]- 335.05947 167.4
[M+Na-2H]- 297.02029 162.1
[M]+ 276.04507 159.1
[M]- 276.04617 159.1
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.